(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C25H29N3O — CID 92748546

IUPAC(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H29N3O/c1-18(2)13-14-26-25(29)28-17-21-9-4-5-11-22(21)27-15-7-12-23(27)24(28)20-10-6-8-19(3)16-20/h4-12,15-16,18,24H,13-14,17H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyHPXCIYSDXJBPSD-DEOSSOPVSA-N
MW387.53 g/mol
LogP5.45
Rot. Bonds4

About (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748546) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748546
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCC(C)C)c1
InChIInChI=1S/C25H29N3O/c1-18(2)13-14-26-25(29)28-17-21-9-4-5-11-22(21)27-15-7-12-23(27)24(28)20-10-6-8-19(3)16-20/h4-12,15-16,18,24H,13-14,17H2,1-3H3,(H,26,29)/t24-/m0/s1
InChIKeyHPXCIYSDXJBPSD-DEOSSOPVSA-N
XLogP5.45
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(4R)-4-(3-methylphenyl)-N-propyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748537
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4S)-4-methyl-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747748
ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 50790029
N-(furan-2-ylmethyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337268
(4R)-4-(4-ethoxyphenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747343
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
N-(2-chlorophenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337227
(4R)-N-(4-bromo-3-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748517
(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747835
(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748596

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748546) is (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1cccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCC(C)C)c1.
What is the InChIKey of (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is HPXCIYSDXJBPSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O/c1-18(2)13-14-26-25(29)28-17-21-9-4-5-11-22(21)27-15-7-12-23(27)24(28)20-10-6-8-19(3)16-20/h4-12,15-16,18,24H,13-14,17H2,1-3H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 387.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-methylbutyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).