[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

C21H21N3O4 — CID 51930104

IUPAC[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C21H21N3O4/c25-20(15-7-9-18(10-8-15)24(27)28)23-14-17-6-2-1-5-16(17)13-19(23)21(26)22-11-3-4-12-22/h1-2,5-10,19H,3-4,11-14H2/t19-/m0/s1
InChIKeyFFEDSVGOBMJBOO-IBGZPJMESA-N
MW379.42 g/mol
LogP2.78
Rot. Bonds3

About [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 51930104) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID51930104
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C21H21N3O4/c25-20(15-7-9-18(10-8-15)24(27)28)23-14-17-6-2-1-5-16(17)13-19(23)21(26)22-11-3-4-12-22/h1-2,5-10,19H,3-4,11-14H2/t19-/m0/s1
InChIKeyFFEDSVGOBMJBOO-IBGZPJMESA-N
XLogP2.78
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone 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

azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
CID 130450281
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
CID 1423174
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17418672

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 51930104) is [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is FFEDSVGOBMJBOO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O4/c25-20(15-7-9-18(10-8-15)24(27)28)23-14-17-6-2-1-5-16(17)13-19(23)21(26)22-11-3-4-12-22/h1-2,5-10,19H,3-4,11-14H2/t19-/m0/s1.
What are the key properties of [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 379.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 51930104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).