6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C37H36N10O2 — CID 123373985

IUPAC6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)c3nn(C4(C)C(=O)C(C#N)=CC5(C)c6nn(C)c(-c7ncn(C)n7)c6CCC54)c(-c4ccncc4)c3CCC12
InChIInChI=1S/C37H36N10O2/c1-20-26-9-7-24-28(21-11-13-40-14-12-21)47(43-31(24)35(26,2)15-22(17-38)30(20)48)37(4)27-10-8-25-29(34-41-19-45(5)44-34)46(6)42-32(25)36(27,3)16-23(18-39)33(37)49/h11-16,19-20,26-27H,7-10H2,1-6H3
InChIKeyHSYGXFKAXSYWIZ-UHFFFAOYSA-N
MW652.76 g/mol
LogP4.23
Rot. Bonds3

About 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 123373985) has the molecular formula C37H36N10O2 and a molecular weight of 652.76 g/mol. Its IUPAC name is 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID123373985
Molecular FormulaC37H36N10O2
Molecular Weight652.76 g/mol
Exact Mass652.30
IUPAC Name6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)c3nn(C4(C)C(=O)C(C#N)=CC5(C)c6nn(C)c(-c7ncn(C)n7)c6CCC54)c(-c4ccncc4)c3CCC12
InChIInChI=1S/C37H36N10O2/c1-20-26-9-7-24-28(21-11-13-40-14-12-21)47(43-31(24)35(26,2)15-22(17-38)30(20)48)37(4)27-10-8-25-29(34-41-19-45(5)44-34)46(6)42-32(25)36(27,3)16-23(18-39)33(37)49/h11-16,19-20,26-27H,7-10H2,1-6H3
InChIKeyHSYGXFKAXSYWIZ-UHFFFAOYSA-N
XLogP4.23
TPSA160.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502904
(5aS,6S,9aR)-6,9a-dimethyl-2-(1-methylpyrazol-4-yl)-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496297
(5aS,6S,9aR)-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496360
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148433155
(5aR,6R,9aS)-1-[5-[3-(fluoromethyl)phenyl]-2-pyridinyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 149033063
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 152847003
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153117475
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375623
(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-6-propyl-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375627
(5aR,6R,9aR)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-5a,6,9a-trimethyl-7-oxo-3-pyrimidin-4-yl-5,6-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 153375640
(5aR,6R,9aS)-1-(2-fluoro-4-pyridin-3-ylphenyl)-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375699
3-(2-fluorophenyl)-6-methyl-7-oxo-1-(4-pyrimidin-4-ylphenyl)-5,5a,6,9a-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 153379813

Frequently Asked Questions

What is the IUPAC name of 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 123373985) is 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2(C)c3nn(C4(C)C(=O)C(C#N)=CC5(C)c6nn(C)c(-c7ncn(C)n7)c6CCC54)c(-c4ccncc4)c3CCC12.
What is the InChIKey of 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is HSYGXFKAXSYWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N10O2/c1-20-26-9-7-24-28(21-11-13-40-14-12-21)47(43-31(24)35(26,2)15-22(17-38)30(20)48)37(4)27-10-8-25-29(34-41-19-45(5)44-34)46(6)42-32(25)36(27,3)16-23(18-39)33(37)49/h11-16,19-20,26-27H,7-10H2,1-6H3.
What are the key properties of 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 652.76 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-cyano-6,9a-dimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl)-2,6,9a-trimethyl-3-(1-methyl-1,2,4-triazol-3-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 123373985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).