[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone

C20H23N3O — CID 124614844

IUPAC[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
SMILESCCc1ccnc(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)c1
InChIInChI=1S/C20H23N3O/c1-2-15-9-10-21-18(12-15)20(24)23-14-17-7-5-11-22(17)13-16-6-3-4-8-19(16)23/h3-4,6,8-10,12,17H,2,5,7,11,13-14H2,1H3/t17-/m0/s1
InChIKeyLHZGZAOGEPUKLQ-KRWDZBQOSA-N
MW321.42 g/mol
LogP3.27
Rot. Bonds2

About [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone

[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone (PubChem CID 124614844) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
PubChem CID124614844
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone
SMILESCCc1ccnc(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)c1
InChIInChI=1S/C20H23N3O/c1-2-15-9-10-21-18(12-15)20(24)23-14-17-7-5-11-22(17)13-16-6-3-4-8-19(16)23/h3-4,6,8-10,12,17H,2,5,7,11,13-14H2,1H3/t17-/m0/s1
InChIKeyLHZGZAOGEPUKLQ-KRWDZBQOSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[5-(dimethylamino)pyrazin-2-yl]methanone
CID 138052441
3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-N,N-dimethylbenzamide
CID 126782360
2-[3-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenoxy]acetamide
CID 126775093
(2S)-1-[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586428
(2R)-1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-(3-methylbutoxy)propan-1-one
CID 95586430
1-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-[(2-methylpyrazol-3-yl)methoxy]ethanone
CID 132971574
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-2-[(2R)-oxan-2-yl]ethanone
CID 99848700
1-[(6aR)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-4-prop-2-enoxybutan-1-one
CID 96519753
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-(4-ethylphenyl)pyridine-2-carboxamide
CID 109091643
[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109091635
[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109081719
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-ethylpyridine-2-carboxamide
CID 66739299

Frequently Asked Questions

What is the IUPAC name of [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone?
The IUPAC name of [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone (CID 124614844) is [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone.
What is the SMILES notation for [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone?
The canonical SMILES for [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone is CCc1ccnc(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)c1.
What is the InChIKey of [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone?
The InChIKey is LHZGZAOGEPUKLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-15-9-10-21-18(12-15)20(24)23-14-17-7-5-11-22(17)13-16-6-3-4-8-19(16)23/h3-4,6,8-10,12,17H,2,5,7,11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone?
[(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone has a molecular weight of 321.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-(4-ethyl-2-pyridinyl)methanone is sourced from PubChem (CID 124614844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).