4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid

C132H166ClFN28O3S6 — CID 162027215

IUPAC4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C25H29N5S.C24H29ClN4S.C23H29N5S.C22H26FN5S.C19H27N5OS.C19H26N4O2S/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-29(13-12-16-4-2-5-17(25)14-16)19-10-8-18(9-11-19)28-23-22-20-6-3-7-21(20)30-24(22)27-15-26-23;1-28(14-12-16-5-2-3-13-24-16)18-10-8-17(9-11-18)27-22-21-19-6-4-7-20(19)29-23(21)26-15-25-22;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18;1-23(10-9-16(24)25)13-7-5-12(6-8-13)22-18-17-14-3-2-4-15(14)26-19(17)21-11-20-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);2,4-5,14-15,18-19H,3,6-13H2,1H3,(H,26,27,28);2-3,5,13,15,17-18H,4,6-12,14H2,1H3,(H,25,26,27);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23);11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyYVNRWEVZAWNHKJ-UHFFFAOYSA-N
MW2439.83 g/mol
LogP26.31
Rot. Bonds34

About 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid

4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid (PubChem CID 162027215) has the molecular formula C132H166ClFN28O3S6 and a molecular weight of 2439.83 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid
PubChem CID162027215
Molecular FormulaC132H166ClFN28O3S6
Molecular Weight2439.83 g/mol
Exact Mass2437.17
IUPAC Name4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1
InChIInChI=1S/C25H29N5S.C24H29ClN4S.C23H29N5S.C22H26FN5S.C19H27N5OS.C19H26N4O2S/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-29(13-12-16-4-2-5-17(25)14-16)19-10-8-18(9-11-19)28-23-22-20-6-3-7-21(20)30-24(22)27-15-26-23;1-28(14-12-16-5-2-3-13-24-16)18-10-8-17(9-11-18)27-22-21-19-6-4-7-20(19)29-23(21)26-15-25-22;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18;1-23(10-9-16(24)25)13-7-5-12(6-8-13)22-18-17-14-3-2-4-15(14)26-19(17)21-11-20-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);2,4-5,14-15,18-19H,3,6-13H2,1H3,(H,26,27,28);2-3,5,13,15,17-18H,4,6-12,14H2,1H3,(H,25,26,27);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23);11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyYVNRWEVZAWNHKJ-UHFFFAOYSA-N
XLogP26.31
TPSA368.26 Ų
H-Bond Donors9
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002439.83
LogP ≤ 526.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1034

Analyze 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid with MolForge

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Related Compounds

4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid
CID 157486667
4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide
CID 157262978
2-(3-chlorophenyl)-N-methyl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide;4-N-[(3-fluoro-2-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(pyrazin-2-ylmethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;N-methyl-2-pyridin-2-yl-N-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]acetamide
CID 160794358
[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol
CID 123962061
4-N-ethyl-4-N-(2-phenylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;methane;methylphosphane;N-[4-(3-phenylpropyl)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 160886456
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 158592466
4-N-[(2-chloro-6-fluorophenyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-chloro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;cis-(1S,5R)-5-(methylaminomethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-ol;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)cyclohexan-1-amine;4-N-(furan-2-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;[(1S,5R)-5-(methylaminomethyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]methanol
CID 160912754
N-[(3R)-1-benzylpyrrolidin-3-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9109166
4-N-(1H-indol-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
CID 79123075
hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 123609082
N-(1-ethylpiperidin-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8566000
N-cyclopropyl-4-[2-(1H-indol-3-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 56854212

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?
The IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid (CID 162027215) is 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?
The canonical SMILES for 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid is CN(CCC(=O)O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCC(N)=O)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1cccc(Cl)c1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(CCc1ccccn1)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1c[nH]c2ccccc12)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.CN(Cc1ccncc1F)C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.
What is the InChIKey of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?
The InChIKey is YVNRWEVZAWNHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5S.C24H29ClN4S.C23H29N5S.C22H26FN5S.C19H27N5OS.C19H26N4O2S/c1-30(14-16-13-26-21-7-3-2-5-19(16)21)18-11-9-17(10-12-18)29-24-23-20-6-4-8-22(20)31-25(23)28-15-27-24;1-29(13-12-16-4-2-5-17(25)14-16)19-10-8-18(9-11-19)28-23-22-20-6-3-7-21(20)30-24(22)27-15-26-23;1-28(14-12-16-5-2-3-13-24-16)18-10-8-17(9-11-18)27-22-21-19-6-4-7-20(19)29-23(21)26-15-25-22;1-28(12-14-9-10-24-11-18(14)23)16-7-5-15(6-8-16)27-21-20-17-3-2-4-19(17)29-22(20)26-13-25-21;1-24(10-9-16(20)25)13-7-5-12(6-8-13)23-18-17-14-3-2-4-15(14)26-19(17)22-11-21-18;1-23(10-9-16(24)25)13-7-5-12(6-8-13)22-18-17-14-3-2-4-15(14)26-19(17)21-11-20-18/h2-3,5,7,13,15,17-18,26H,4,6,8-12,14H2,1H3,(H,27,28,29);2,4-5,14-15,18-19H,3,6-13H2,1H3,(H,26,27,28);2-3,5,13,15,17-18H,4,6-12,14H2,1H3,(H,25,26,27);9-11,13,15-16H,2-8,12H2,1H3,(H,25,26,27);11-13H,2-10H2,1H3,(H2,20,25)(H,21,22,23);11-13H,2-10H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid?
4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid has a molecular weight of 2439.83 g/mol, XLogP of 26.31, 34 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-chlorophenyl)ethyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-(1H-indol-3-ylmethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(2-pyridin-2-ylethyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanamide;3-[methyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 162027215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).