N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C127H158F3N31O2S7 — CID 158673573

IUPACN-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CN(C)C1C[C@@H]2C(Nc3ncnc4sc5c(c34)CCC5)[C@H](C1)N2CC(F)(F)F.c1nc(NC2CCC3(CCCN3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC3(CCNC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCc3[nH]ccc3C2)c2c3c(sc2n1)CCC3.c1nc(NC2CCc3cc[nH]c3C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H24F3N5S.2C19H25N5OS.2C18H24N4S.2C17H18N4S/c1-26(2)10-6-12-16(13(7-10)27(12)8-19(20,21)22)25-17-15-11-4-3-5-14(11)28-18(15)24-9-23-17;2*1-10(25)24-13-7-11(23(2)3)8-14(24)17(13)22-18-16-12-5-4-6-15(12)26-19(16)21-9-20-18;1-3-13-14(4-1)23-17-15(13)16(19-11-20-17)22-12-5-8-18(9-6-12)7-2-10-21-18;1-2-13-14(3-1)23-17-15(13)16(20-11-21-17)22-12-4-6-18(7-5-12)8-9-19-10-18;1-2-12-14(3-1)22-17-15(12)16(19-9-20-17)21-11-4-5-13-10(8-11)6-7-18-13;1-2-12-14(3-1)22-17-15(12)16(19-9-20-17)21-11-5-4-10-6-7-18-13(10)8-11/h9-10,12-13,16H,3-8H2,1-2H3,(H,23,24,25);2*9,11,13-14,17H,4-8H2,1-3H3,(H,20,21,22);11-12,21H,1-10H2,(H,19,20,22);11-12,19H,1-10H2,(H,20,21,22);2*6-7,9,11,18H,1-5,8H2,(H,19,20,21)/t10?,12-,13+,16?;2*11?,13-,14+,17?;;;;
InChIKeyIEFWOQJMRUAEBJ-VLFVOZORSA-N
MW2432.34 g/mol
LogP21.99
Rot. Bonds18

About N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 158673573) has the molecular formula C127H158F3N31O2S7 and a molecular weight of 2432.34 g/mol. Its IUPAC name is N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID158673573
Molecular FormulaC127H158F3N31O2S7
Molecular Weight2432.34 g/mol
Exact Mass2430.12
IUPAC NameN-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CN(C)C1C[C@@H]2C(Nc3ncnc4sc5c(c34)CCC5)[C@H](C1)N2CC(F)(F)F.c1nc(NC2CCC3(CCCN3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC3(CCNC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCc3[nH]ccc3C2)c2c3c(sc2n1)CCC3.c1nc(NC2CCc3cc[nH]c3C2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C19H24F3N5S.2C19H25N5OS.2C18H24N4S.2C17H18N4S/c1-26(2)10-6-12-16(13(7-10)27(12)8-19(20,21)22)25-17-15-11-4-3-5-14(11)28-18(15)24-9-23-17;2*1-10(25)24-13-7-11(23(2)3)8-14(24)17(13)22-18-16-12-5-4-6-15(12)26-19(16)21-9-20-18;1-3-13-14(4-1)23-17-15(13)16(19-11-20-17)22-12-5-8-18(9-6-12)7-2-10-21-18;1-2-13-14(3-1)23-17-15(13)16(20-11-21-17)22-12-4-6-18(7-5-12)8-9-19-10-18;1-2-12-14(3-1)22-17-15(12)16(19-9-20-17)21-11-4-5-13-10(8-11)6-7-18-13;1-2-12-14(3-1)22-17-15(12)16(19-9-20-17)21-11-5-4-10-6-7-18-13(10)8-11/h9-10,12-13,16H,3-8H2,1-2H3,(H,23,24,25);2*9,11,13-14,17H,4-8H2,1-3H3,(H,20,21,22);11-12,21H,1-10H2,(H,19,20,22);11-12,19H,1-10H2,(H,20,21,22);2*6-7,9,11,18H,1-5,8H2,(H,19,20,21)/t10?,12-,13+,16?;2*11?,13-,14+,17?;;;;
InChIKeyIEFWOQJMRUAEBJ-VLFVOZORSA-N
XLogP21.99
TPSA373.89 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002432.34
LogP ≤ 521.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Analyze N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 158673573) is N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CC(=O)N1[C@@H]2CC(N(C)C)C[C@H]1C2Nc1ncnc2sc3c(c12)CCC3.CN(C)C1C[C@@H]2C(Nc3ncnc4sc5c(c34)CCC5)[C@H](C1)N2CC(F)(F)F.c1nc(NC2CCC3(CCCN3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCC3(CCNC3)CC2)c2c3c(sc2n1)CCC3.c1nc(NC2CCc3[nH]ccc3C2)c2c3c(sc2n1)CCC3.c1nc(NC2CCc3cc[nH]c3C2)c2c3c(sc2n1)CCC3.
What is the InChIKey of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is IEFWOQJMRUAEBJ-VLFVOZORSA-N. The full InChI is InChI=1S/C19H24F3N5S.2C19H25N5OS.2C18H24N4S.2C17H18N4S/c1-26(2)10-6-12-16(13(7-10)27(12)8-19(20,21)22)25-17-15-11-4-3-5-14(11)28-18(15)24-9-23-17;2*1-10(25)24-13-7-11(23(2)3)8-14(24)17(13)22-18-16-12-5-4-6-15(12)26-19(16)21-9-20-18;1-3-13-14(4-1)23-17-15(13)16(19-11-20-17)22-12-5-8-18(9-6-12)7-2-10-21-18;1-2-13-14(3-1)23-17-15(13)16(20-11-21-17)22-12-4-6-18(7-5-12)8-9-19-10-18;1-2-12-14(3-1)22-17-15(12)16(19-9-20-17)21-11-4-5-13-10(8-11)6-7-18-13;1-2-12-14(3-1)22-17-15(12)16(19-9-20-17)21-11-5-4-10-6-7-18-13(10)8-11/h9-10,12-13,16H,3-8H2,1-2H3,(H,23,24,25);2*9,11,13-14,17H,4-8H2,1-3H3,(H,20,21,22);11-12,21H,1-10H2,(H,19,20,22);11-12,19H,1-10H2,(H,20,21,22);2*6-7,9,11,18H,1-5,8H2,(H,19,20,21)/t10?,12-,13+,16?;2*11?,13-,14+,17?;;;;.
What are the key properties of N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 2432.34 g/mol, XLogP of 21.99, 18 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(2-azaspiro[4.5]decan-8-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(1-[(1R,5S)-3-(dimethylamino)-7-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-6-azabicyclo[3.1.1]heptan-6-yl]ethanone);(1R,5S)-3-N,3-N-dimethyl-7-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-6-(2,2,2-trifluoroethyl)-6-azabicyclo[3.1.1]heptane-3,7-diamine;N-(4,5,6,7-tetrahydro-1H-indol-5-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;N-(4,5,6,7-tetrahydro-1H-indol-6-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 158673573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).