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

C24H26ClN3O3 — CID 95095975

IUPACN-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)[C@H](C(=O)N1CCCCC1)C2
InChIInChI=1S/C24H26ClN3O3/c1-16(29)26-19-10-9-17-14-22(24(31)27-11-5-2-6-12-27)28(15-18(17)13-19)23(30)20-7-3-4-8-21(20)25/h3-4,7-10,13,22H,2,5-6,11-12,14-15H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyVIGZWCMRAIROCN-QFIPXVFZSA-N
MW439.94 g/mol
LogP3.88
Rot. Bonds3

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

N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 95095975) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID95095975
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC NameN-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)[C@H](C(=O)N1CCCCC1)C2
InChIInChI=1S/C24H26ClN3O3/c1-16(29)26-19-10-9-17-14-22(24(31)27-11-5-2-6-12-27)28(15-18(17)13-19)23(30)20-7-3-4-8-21(20)25/h3-4,7-10,13,22H,2,5-6,11-12,14-15H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyVIGZWCMRAIROCN-QFIPXVFZSA-N
XLogP3.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146445
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
N-[(3R)-2-(2-methoxybenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095852
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766
N-[(3S)-2-(3,5-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095853
(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095845
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-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 95095975) is N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1Cl)[C@H](C(=O)N1CCCCC1)C2.
What is the InChIKey of N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is VIGZWCMRAIROCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-16(29)26-19-10-9-17-14-22(24(31)27-11-5-2-6-12-27)28(15-18(17)13-19)23(30)20-7-3-4-8-21(20)25/h3-4,7-10,13,22H,2,5-6,11-12,14-15H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 439.94 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 95095975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).