(3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide

C24H27N5O — CID 171706176

IUPAC(3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN1CCc2ccc(NC(=O)[C@H]3CCN(Cc4cnc5ccccc5n4)C3)cc2C1
InChIInChI=1S/C24H27N5O/c1-28-10-8-17-6-7-20(12-19(17)14-28)27-24(30)18-9-11-29(15-18)16-21-13-25-22-4-2-3-5-23(22)26-21/h2-7,12-13,18H,8-11,14-16H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyOKIUCEHAQFSLKF-SFHVURJKSA-N
MW401.51 g/mol
LogP3.08
Rot. Bonds4

About (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 171706176) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID171706176
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCN1CCc2ccc(NC(=O)[C@H]3CCN(Cc4cnc5ccccc5n4)C3)cc2C1
InChIInChI=1S/C24H27N5O/c1-28-10-8-17-6-7-20(12-19(17)14-28)27-24(30)18-9-11-29(15-18)16-21-13-25-22-4-2-3-5-23(22)26-21/h2-7,12-13,18H,8-11,14-16H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyOKIUCEHAQFSLKF-SFHVURJKSA-N
XLogP3.08
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylpiperazin-1-yl)methyl]quinoxaline
CID 173270392
N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxolane-3-carboxamide
CID 78004870
N-(3,4-dimethylphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16813344
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
N-(3-chloro-4-methylphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875988
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-naphthalen-1-ylacetamide
CID 139894614
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942958
N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]cyclopropanecarboxamide
CID 110459839
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16930858
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxybenzamide
CID 16943471
(3R)-1-[(1-methylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124590860
N-(3-methoxyphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875982

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 171706176) is (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide is CN1CCc2ccc(NC(=O)[C@H]3CCN(Cc4cnc5ccccc5n4)C3)cc2C1.
What is the InChIKey of (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is OKIUCEHAQFSLKF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N5O/c1-28-10-8-17-6-7-20(12-19(17)14-28)27-24(30)18-9-11-29(15-18)16-21-13-25-22-4-2-3-5-23(22)26-21/h2-7,12-13,18H,8-11,14-16H2,1H3,(H,27,30)/t18-/m0/s1.
What are the key properties of (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(quinoxalin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 171706176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).