(5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C85H72N12O3 — CID 157195208

IUPAC(5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(C)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C30H24N4O.C29H25N5O.C26H23N3O/c1-20-24-13-14-26-28(30(24,19-25(31-2)27(20)35)22-9-5-3-6-10-22)33-29(21-15-17-32-18-16-21)34(26)23-11-7-4-8-12-23;1-19-23-14-15-25-27(29(23,16-24(30-2)26(19)35)21-10-6-4-7-11-21)32-28(20-17-31-33(3)18-20)34(25)22-12-8-5-9-13-22;1-17-21-14-15-23-25(28-18(2)29(23)20-12-8-5-9-13-20)26(21,16-22(27-3)24(17)30)19-10-6-4-7-11-19/h3-12,15-20,24H,13-14H2,1H3;4-13,16-19,23H,14-15H2,1,3H3;4-13,16-17,21H,14-15H2,1-2H3/t20-,24-,30+;19-,23-,29+;17-,21-,26+/m000/s1
InChIKeyAQDXXCJQTPZSFA-SJTJIJFASA-N
MW1309.59 g/mol
LogP16.00
Rot. Bonds8

About (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 157195208) has the molecular formula C85H72N12O3 and a molecular weight of 1309.59 g/mol. Its IUPAC name is (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID157195208
Molecular FormulaC85H72N12O3
Molecular Weight1309.59 g/mol
Exact Mass1308.59
IUPAC Name(5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(C)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C30H24N4O.C29H25N5O.C26H23N3O/c1-20-24-13-14-26-28(30(24,19-25(31-2)27(20)35)22-9-5-3-6-10-22)33-29(21-15-17-32-18-16-21)34(26)23-11-7-4-8-12-23;1-19-23-14-15-25-27(29(23,16-24(30-2)26(19)35)21-10-6-4-7-11-21)32-28(20-17-31-33(3)18-20)34(25)22-12-8-5-9-13-22;1-17-21-14-15-23-25(28-18(2)29(23)20-12-8-5-9-13-20)26(21,16-22(27-3)24(17)30)19-10-6-4-7-11-19/h3-12,15-20,24H,13-14H2,1H3;4-13,16-19,23H,14-15H2,1,3H3;4-13,16-17,21H,14-15H2,1-2H3/t20-,24-,30+;19-,23-,29+;17-,21-,26+/m000/s1
InChIKeyAQDXXCJQTPZSFA-SJTJIJFASA-N
XLogP16.00
TPSA148.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.59
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

(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
3-(3-fluorophenyl)-6-methyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
CID 153375647
3-(3-fluorophenyl)-6-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
CID 153375698
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(2-methylpyrazol-3-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153379869
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153379872
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(2-fluorophenyl)-9a-methyl-7-oxo-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378796
(5aR,6R,9aS)-1-[1-[3-[[(5aR,6R,9aS)-3-acetyl-8-cyano-9a-methyl-7-oxo-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]methyl]phenyl]piperidin-4-yl]-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378797
(5aR,6R,9aS)-1-[4-[6-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]pyridazin-4-yl]phenyl]-6-butyl-3-(4-fluorophenyl)-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378812
(5aR,6R,9aS)-1-[4-[6-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]pyridazin-4-yl]phenyl]-3-(4-fluorophenyl)-9a-methyl-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378821
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(2-fluorophenyl)-9a-methyl-7-oxo-1-(4-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-3-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378894
(5aR,6R,9aS)-1-[4-[5-[4-[(5aR,6R,9aS)-8-cyano-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]butyl]-3-pyridinyl]phenyl]-3-(4-fluorophenyl)-9a-methyl-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378930

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 157195208) is (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4ccncc4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(-c4cnn(C)c4)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(c3ccccc3)c3nc(C)n(-c4ccccc4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is AQDXXCJQTPZSFA-SJTJIJFASA-N. The full InChI is InChI=1S/C30H24N4O.C29H25N5O.C26H23N3O/c1-20-24-13-14-26-28(30(24,19-25(31-2)27(20)35)22-9-5-3-6-10-22)33-29(21-15-17-32-18-16-21)34(26)23-11-7-4-8-12-23;1-19-23-14-15-25-27(29(23,16-24(30-2)26(19)35)21-10-6-4-7-11-21)32-28(20-17-31-33(3)18-20)34(25)22-12-8-5-9-13-22;1-17-21-14-15-23-25(28-18(2)29(23)20-12-8-5-9-13-20)26(21,16-22(27-3)24(17)30)19-10-6-4-7-11-19/h3-12,15-20,24H,13-14H2,1H3;4-13,16-19,23H,14-15H2,1,3H3;4-13,16-17,21H,14-15H2,1-2H3/t20-,24-,30+;19-,23-,29+;17-,21-,26+/m000/s1.
What are the key properties of (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 1309.59 g/mol, XLogP of 16.00, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-8-isocyano-2,6-dimethyl-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-3,9a-diphenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 157195208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).