N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C23H25N3O3 — CID 95095955

IUPACN-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)[C@H](C(=O)N1CCCC1)C2
InChIInChI=1S/C23H25N3O3/c1-16(27)24-20-10-9-18-14-21(23(29)25-11-5-6-12-25)26(15-19(18)13-20)22(28)17-7-3-2-4-8-17/h2-4,7-10,13,21H,5-6,11-12,14-15H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyOAAZRZOEEYHLFB-NRFANRHFSA-N
MW391.47 g/mol
LogP2.83
Rot. Bonds3

About N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 95095955) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID95095955
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)[C@H](C(=O)N1CCCC1)C2
InChIInChI=1S/C23H25N3O3/c1-16(27)24-20-10-9-18-14-21(23(29)25-11-5-6-12-25)26(15-19(18)13-20)22(28)17-7-3-2-4-8-17/h2-4,7-10,13,21H,5-6,11-12,14-15H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyOAAZRZOEEYHLFB-NRFANRHFSA-N
XLogP2.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447
N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146445
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
N-[(3S)-2-(3,5-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095853
N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095845
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218
N-[(3R)-2-(2-methoxybenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095852
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51930104
7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146474

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 95095955) is N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)[C@H](C(=O)N1CCCC1)C2.
What is the InChIKey of N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is OAAZRZOEEYHLFB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(27)24-20-10-9-18-14-21(23(29)25-11-5-6-12-25)26(15-19(18)13-20)22(28)17-7-3-2-4-8-17/h2-4,7-10,13,21H,5-6,11-12,14-15H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 95095955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).