6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide

C31H30N2O2 — CID 22105882

IUPAC6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC(C(N)=O)C(C)(c2ccc(C(=O)N3Cc4ccccc4CCc4ccccc43)cc2)C=C1
InChIInChI=1S/C31H30N2O2/c1-21-17-18-31(2,27(19-21)29(32)34)26-15-13-24(14-16-26)30(35)33-20-25-9-4-3-7-22(25)11-12-23-8-5-6-10-28(23)33/h3-10,13-19,27H,11-12,20H2,1-2H3,(H2,32,34)
InChIKeyHJYYACYHPGTRGQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.51
Rot. Bonds3

About 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide

6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 22105882) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide
PubChem CID22105882
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1=CC(C(N)=O)C(C)(c2ccc(C(=O)N3Cc4ccccc4CCc4ccccc43)cc2)C=C1
InChIInChI=1S/C31H30N2O2/c1-21-17-18-31(2,27(19-21)29(32)34)26-15-13-24(14-16-26)30(35)33-20-25-9-4-3-7-22(25)11-12-23-8-5-6-10-28(23)33/h3-10,13-19,27H,11-12,20H2,1-2H3,(H2,32,34)
InChIKeyHJYYACYHPGTRGQ-UHFFFAOYSA-N
XLogP5.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 129269689
6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide
CID 70344172
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
[4-(2,3-dihydroindole-1-carbonyl)phenyl] acetate
CID 578309
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
2,3-dihydroindol-1-yl-(3,4-dimethylphenyl)methanone
CID 669367
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
CID 175610033
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 125472514
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
N-butyl-4-(3,4-dihydro-2H-quinoline-1-carbonyl)benzamide
CID 109043735

Frequently Asked Questions

What is the IUPAC name of 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide (CID 22105882) is 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide is CC1=CC(C(N)=O)C(C)(c2ccc(C(=O)N3Cc4ccccc4CCc4ccccc43)cc2)C=C1.
What is the InChIKey of 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is HJYYACYHPGTRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-21-17-18-31(2,27(19-21)29(32)34)26-15-13-24(14-16-26)30(35)33-20-25-9-4-3-7-22(25)11-12-23-8-5-6-10-28(23)33/h3-10,13-19,27H,11-12,20H2,1-2H3,(H2,32,34).
What are the key properties of 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide?
6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(11,12-dihydro-6H-benzo[c][1]benzazocine-5-carbonyl)phenyl]-3,6-dimethylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 22105882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).