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

C25H29N3O2 — CID 92748440

IUPAC(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCCOC)cc1
InChIInChI=1S/C25H29N3O2/c1-3-19-11-13-20(14-12-19)24-23-10-6-16-27(23)22-9-5-4-8-21(22)18-28(24)25(29)26-15-7-17-30-2/h4-6,8-14,16,24H,3,7,15,17-18H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKeyCBNBOUGHDRTJIU-DEOSSOPVSA-N
MW403.53 g/mol
LogP4.69
Rot. Bonds6

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

(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92748440) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92748440
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCCOC)cc1
InChIInChI=1S/C25H29N3O2/c1-3-19-11-13-20(14-12-19)24-23-10-6-16-27(23)22-9-5-4-8-21(22)18-28(24)25(29)26-15-7-17-30-2/h4-6,8-14,16,24H,3,7,15,17-18H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKeyCBNBOUGHDRTJIU-DEOSSOPVSA-N
XLogP4.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-ethylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724092
(4S)-4-(3-chlorophenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748596
(4S)-4-ethyl-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747606
(4R)-N,4-bis(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724080
(4S)-4-(4-ethylphenyl)-N-(2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724073
(4R)-4-(4-ethylphenyl)-N-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748405
4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790047
(4S)-N-(2-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724085
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747835
(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748409
4-(4-ethylphenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337200

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92748440) is (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)NCCCOC)cc1.
What is the InChIKey of (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is CBNBOUGHDRTJIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-3-19-11-13-20(14-12-19)24-23-10-6-16-27(23)22-9-5-4-8-21(22)18-28(24)25(29)26-15-7-17-30-2/h4-6,8-14,16,24H,3,7,15,17-18H2,1-2H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-ethylphenyl)-N-(3-methoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92748440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).