(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

C26H26N2O2 — CID 166794851

IUPAC(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESCc1nc2c(n1-c1cccc(-c3ccccc3)c1)CCC1CC(=O)C(C=O)C[C@]21C
InChIInChI=1S/C26H26N2O2/c1-17-27-25-23(12-11-21-14-24(30)20(16-29)15-26(21,25)2)28(17)22-10-6-9-19(13-22)18-7-4-3-5-8-18/h3-10,13,16,20-21H,11-12,14-15H2,1-2H3/t20?,21?,26-/m0/s1
InChIKeyGFWDOGHCQVLVFI-NSOLWDIASA-N
MW398.51 g/mol
LogP4.85
Rot. Bonds3

About (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde

(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (PubChem CID 166794851) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.

Molecular Properties

Compound Name(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
PubChem CID166794851
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
SMILESCc1nc2c(n1-c1cccc(-c3ccccc3)c1)CCC1CC(=O)C(C=O)C[C@]21C
InChIInChI=1S/C26H26N2O2/c1-17-27-25-23(12-11-21-14-24(30)20(16-29)15-26(21,25)2)28(17)22-10-6-9-19(13-22)18-7-4-3-5-8-18/h3-10,13,16,20-21H,11-12,14-15H2,1-2H3/t20?,21?,26-/m0/s1
InChIKeyGFWDOGHCQVLVFI-NSOLWDIASA-N
XLogP4.85
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 166794850
(5aS,6S,9aS)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134486040
(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 145138867
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 122496345
(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486029
2-methyl-3,6-diphenylquinazolin-4-one
CID 155516068
(5aS,6S,9aS)-6-methyl-2-(1-methylpyrazol-4-yl)-7-oxo-3,9a-diphenyl-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 134487339
methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate
CID 134487299
(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 162178576
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propanoic acid
CID 122496325
(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 134486081
9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-2,8-dicarbonitrile
CID 166794747

Frequently Asked Questions

What is the IUPAC name of (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The IUPAC name of (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde (CID 166794851) is (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde.
What is the SMILES notation for (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The canonical SMILES for (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is Cc1nc2c(n1-c1cccc(-c3ccccc3)c1)CCC1CC(=O)C(C=O)C[C@]21C.
What is the InChIKey of (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
The InChIKey is GFWDOGHCQVLVFI-NSOLWDIASA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17-27-25-23(12-11-21-14-24(30)20(16-29)15-26(21,25)2)28(17)22-10-6-9-19(13-22)18-7-4-3-5-8-18/h3-10,13,16,20-21H,11-12,14-15H2,1-2H3/t20?,21?,26-/m0/s1.
What are the key properties of (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde?
(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde has a molecular weight of 398.51 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde is sourced from PubChem (CID 166794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).