N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide

C22H22ClN3O2 — CID 51926791

IUPACN-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22ClN3O2/c23-18-10-4-3-9-17(18)20(26-11-5-6-12-26)14-24-22(28)19-13-15-7-1-2-8-16(15)21(27)25-19/h1-4,7-10,13,20H,5-6,11-12,14H2,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyUKMKSBGAJUWDAO-HXUWFJFHSA-N
MW395.89 g/mol
LogP3.75
Rot. Bonds5

About N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 51926791) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID51926791
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC NameN-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H22ClN3O2/c23-18-10-4-3-9-17(18)20(26-11-5-6-12-26)14-24-22(28)19-13-15-7-1-2-8-16(15)21(27)25-19/h1-4,7-10,13,20H,5-6,11-12,14H2,(H,24,28)(H,25,27)/t20-/m1/s1
InChIKeyUKMKSBGAJUWDAO-HXUWFJFHSA-N
XLogP3.75
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-naphthalen-1-ylacetamide
CID 35043919
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 39959510
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1H-indazole-3-carboxamide
CID 24638668
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 42910719
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 24544090
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 43005804
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-methoxybenzamide
CID 17011529
N-(3,3-difluoro-2-hydroxypropyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 103770245
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17012011
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17013868
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 51926791) is N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is UKMKSBGAJUWDAO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-18-10-4-3-9-17(18)20(26-11-5-6-12-26)14-24-22(28)19-13-15-7-1-2-8-16(15)21(27)25-19/h1-4,7-10,13,20H,5-6,11-12,14H2,(H,24,28)(H,25,27)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51926791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).