(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

C27H29N5O — CID 156685505

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cnn(C)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H29N5O/c1-16(2)18-7-9-19(10-8-18)26-30-25-23(32(26)20-14-29-31(6)15-20)12-11-21-17(3)24(33)22(28-5)13-27(21,25)4/h7-10,13-17,21H,11-12H2,1-4,6H3/t17-,21-,27-/m1/s1
InChIKeyRTQLYQDKQDBHMR-OYBFMBOMSA-N
MW439.56 g/mol
LogP5.24
Rot. Bonds3

About (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (PubChem CID 156685505) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
PubChem CID156685505
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cnn(C)c4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H29N5O/c1-16(2)18-7-9-19(10-8-18)26-30-25-23(32(26)20-14-29-31(6)15-20)12-11-21-17(3)24(33)22(28-5)13-27(21,25)4/h7-10,13-17,21H,11-12H2,1-4,6H3/t17-,21-,27-/m1/s1
InChIKeyRTQLYQDKQDBHMR-OYBFMBOMSA-N
XLogP5.24
TPSA57.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one with MolForge

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Related Compounds

(4-Methylphenyl)-[2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazol-1-yl]methanone
CID 155538677
1-[3-[6-(1-Methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
CID 155539223
(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)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496303
(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496306
(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496354
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(1-methylpyrazol-4-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496357
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-3-phenyl-2-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496358
(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
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-(p-tolyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 90671583
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 90671592
2-amino-4-(5-imidazol-1-yl-3-methyl-1-phenyl-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carboxamide
CID 90671594

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one (CID 156685505) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(C)C)cc4)n(-c4cnn(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
The InChIKey is RTQLYQDKQDBHMR-OYBFMBOMSA-N. The full InChI is InChI=1S/C27H29N5O/c1-16(2)18-7-9-19(10-8-18)26-30-25-23(32(26)20-14-29-31(6)15-20)12-11-21-17(3)24(33)22(28-5)13-27(21,25)4/h7-10,13-17,21H,11-12H2,1-4,6H3/t17-,21-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one?
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one has a molecular weight of 439.56 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one is sourced from PubChem (CID 156685505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).