2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol

C104H147N21O10S5 — CID 158744326

IUPAC2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
SMILESCN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)CCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CO)CC4)CC1
InChIInChI=1S/2C23H33N5O2S.C21H30N4O2S.C19H26N4O2S.C18H25N3O2S/c2*1-27(2)16-6-4-15(5-7-16)26-22-21-20-14(11-19(30)28-10-9-17(29)12-28)3-8-18(20)31-23(21)25-13-24-22;1-25(2)14-7-5-13(6-8-14)24-20-19-18-15(16(27)4-3-11-26)9-10-17(18)28-21(19)23-12-22-20;1-23(2)13-6-4-12(5-7-13)22-18-17-16-11(9-15(24)25)3-8-14(16)26-19(17)21-10-20-18;1-21(2)12-4-6-13(7-5-12)23-17-16-15-11(9-22)3-8-14(15)24-18(16)20-10-19-17/h2*13-17,29H,3-12H2,1-2H3,(H,24,25,26);12-15,26H,3-11H2,1-2H3,(H,22,23,24);10-13H,3-9H2,1-2H3,(H,24,25)(H,20,21,22);10-13,22H,3-9H2,1-2H3/t2*14?,15?,16?,17-;;;11-,12?,13?/m10..1/s1
InChIKeyIMRQBCZHHAJVLJ-KIISCWPISA-N
MW2011.79 g/mol
LogP15.77
Rot. Bonds26

About 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol

2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol (PubChem CID 158744326) has the molecular formula C104H147N21O10S5 and a molecular weight of 2011.79 g/mol. Its IUPAC name is 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol.

Molecular Properties

Compound Name2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
PubChem CID158744326
Molecular FormulaC104H147N21O10S5
Molecular Weight2011.79 g/mol
Exact Mass2010.02
IUPAC Name2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
SMILESCN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)CCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CO)CC4)CC1
InChIInChI=1S/2C23H33N5O2S.C21H30N4O2S.C19H26N4O2S.C18H25N3O2S/c2*1-27(2)16-6-4-15(5-7-16)26-22-21-20-14(11-19(30)28-10-9-17(29)12-28)3-8-18(20)31-23(21)25-13-24-22;1-25(2)14-7-5-13(6-8-14)24-20-19-18-15(16(27)4-3-11-26)9-10-17(18)28-21(19)23-12-22-20;1-23(2)13-6-4-12(5-7-13)22-18-17-16-11(9-15(24)25)3-8-14(16)26-19(17)21-10-20-18;1-21(2)12-4-6-13(7-5-12)23-17-16-15-11(9-22)3-8-14(15)24-18(16)20-10-19-17/h2*13-17,29H,3-12H2,1-2H3,(H,24,25,26);12-15,26H,3-11H2,1-2H3,(H,22,23,24);10-13H,3-9H2,1-2H3,(H,24,25)(H,20,21,22);10-13,22H,3-9H2,1-2H3/t2*14?,15?,16?,17-;;;11-,12?,13?/m10..1/s1
InChIKeyIMRQBCZHHAJVLJ-KIISCWPISA-N
XLogP15.77
TPSA378.36 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002011.79
LogP ≤ 515.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Analyze 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
The IUPAC name of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol (CID 158744326) is 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol.
What is the SMILES notation for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
The canonical SMILES for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol is CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(C(=O)CCCO)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)N2CC[C@H](O)C2)CC4)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)C(CC(=O)O)CC4)CC1.CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](CO)CC4)CC1.
What is the InChIKey of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
The InChIKey is IMRQBCZHHAJVLJ-KIISCWPISA-N. The full InChI is InChI=1S/2C23H33N5O2S.C21H30N4O2S.C19H26N4O2S.C18H25N3O2S/c2*1-27(2)16-6-4-15(5-7-16)26-22-21-20-14(11-19(30)28-10-9-17(29)12-28)3-8-18(20)31-23(21)25-13-24-22;1-25(2)14-7-5-13(6-8-14)24-20-19-18-15(16(27)4-3-11-26)9-10-17(18)28-21(19)23-12-22-20;1-23(2)13-6-4-12(5-7-13)22-18-17-16-11(9-15(24)25)3-8-14(16)26-19(17)21-10-20-18;1-21(2)12-4-6-13(7-5-12)23-17-16-15-11(9-22)3-8-14(15)24-18(16)20-10-19-17/h2*13-17,29H,3-12H2,1-2H3,(H,24,25,26);12-15,26H,3-11H2,1-2H3,(H,22,23,24);10-13H,3-9H2,1-2H3,(H,24,25)(H,20,21,22);10-13,22H,3-9H2,1-2H3/t2*14?,15?,16?,17-;;;11-,12?,13?/m10..1/s1.
What are the key properties of 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol?
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol has a molecular weight of 2011.79 g/mol, XLogP of 15.77, 26 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid;1-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-4-hydroxybutan-1-one;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone;2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;[(3S)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol is sourced from PubChem (CID 158744326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).