(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide

C20H19N3O — CID 172895311

IUPAC(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2ccncc2c1)[C@H]1CCN[C@@H]1c1ccccc1
InChIInChI=1S/C20H19N3O/c24-20(18-9-11-22-19(18)15-4-2-1-3-5-15)23-17-7-6-14-8-10-21-13-16(14)12-17/h1-8,10,12-13,18-19,22H,9,11H2,(H,23,24)/t18-,19+/m0/s1
InChIKeyKXSICKNMVICRLQ-RBUKOAKNSA-N
MW317.39 g/mol
LogP3.52
Rot. Bonds3

About (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide

(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide (PubChem CID 172895311) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide
PubChem CID172895311
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2ccncc2c1)[C@H]1CCN[C@@H]1c1ccccc1
InChIInChI=1S/C20H19N3O/c24-20(18-9-11-22-19(18)15-4-2-1-3-5-15)23-17-7-6-14-8-10-21-13-16(14)12-17/h1-8,10,12-13,18-19,22H,9,11H2,(H,23,24)/t18-,19+/m0/s1
InChIKeyKXSICKNMVICRLQ-RBUKOAKNSA-N
XLogP3.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
(2S,3R)-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 67757979
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
2-methyl-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 79383379
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine
CID 142447084
2-amino-N-naphthalen-2-ylcyclopropane-1-carboxamide
CID 55035485
2-amino-N-naphthalen-2-ylcyclohexane-1-carboxamide
CID 64823330
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide (CID 172895311) is (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide is O=C(Nc1ccc2ccncc2c1)[C@H]1CCN[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide?
The InChIKey is KXSICKNMVICRLQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H19N3O/c24-20(18-9-11-22-19(18)15-4-2-1-3-5-15)23-17-7-6-14-8-10-21-13-16(14)12-17/h1-8,10,12-13,18-19,22H,9,11H2,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide?
(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 172895311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).