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

C25H27N3O — CID 92748747

IUPAC(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccccc1[C@H]1c2cccn2-c2ccccc2CN1C(=O)NC1CCCC1
InChIInChI=1S/C25H27N3O/c1-18-9-2-6-13-21(18)24-23-15-8-16-27(23)22-14-7-3-10-19(22)17-28(24)25(29)26-20-11-4-5-12-20/h2-3,6-10,13-16,20,24H,4-5,11-12,17H2,1H3,(H,26,29)/t24-/m0/s1
InChIKeySKVWXGFCBZDPOI-DEOSSOPVSA-N
MW385.51 g/mol
LogP5.34
Rot. Bonds2

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

(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748747) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748747
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccccc1[C@H]1c2cccn2-c2ccccc2CN1C(=O)NC1CCCC1
InChIInChI=1S/C25H27N3O/c1-18-9-2-6-13-21(18)24-23-15-8-16-27(23)22-14-7-3-10-19(22)17-28(24)25(29)26-20-11-4-5-12-20/h2-3,6-10,13-16,20,24H,4-5,11-12,17H2,1H3,(H,26,29)/t24-/m0/s1
InChIKeySKVWXGFCBZDPOI-DEOSSOPVSA-N
XLogP5.34
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(2-methylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748688
(4R)-N-cyclopentyl-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747729
(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747147
N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337013
(4S)-N-(2,4-dimethylphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748733
N-cyclohexyl-1-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 3262065
(4S)-N-(3-ethoxypropyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748751
(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724198
ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748709
N-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790012
ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate
CID 92724199
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777

Frequently Asked Questions

What is the IUPAC name of (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748747) is (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccccc1[C@H]1c2cccn2-c2ccccc2CN1C(=O)NC1CCCC1.
What is the InChIKey of (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is SKVWXGFCBZDPOI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27N3O/c1-18-9-2-6-13-21(18)24-23-15-8-16-27(23)22-14-7-3-10-19(22)17-28(24)25(29)26-20-11-4-5-12-20/h2-3,6-10,13-16,20,24H,4-5,11-12,17H2,1H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).