(2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

C23H30N4O2 — CID 56701938

IUPAC(2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)[C@@H]1C[C@@H](NC(=O)CC2CCCC2)CN1
InChIInChI=1S/C23H30N4O2/c1-27(15-18-8-4-7-17-13-24-10-9-20(17)18)23(29)21-12-19(14-25-21)26-22(28)11-16-5-2-3-6-16/h4,7-10,13,16,19,21,25H,2-3,5-6,11-12,14-15H2,1H3,(H,26,28)/t19-,21+/m1/s1
InChIKeyAZBHOWJGXDUEFC-CTNGQTDRSA-N
MW394.52 g/mol
LogP2.62
Rot. Bonds6

About (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

(2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 56701938) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID56701938
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1cccc2cnccc12)C(=O)[C@@H]1C[C@@H](NC(=O)CC2CCCC2)CN1
InChIInChI=1S/C23H30N4O2/c1-27(15-18-8-4-7-17-13-24-10-9-20(17)18)23(29)21-12-19(14-25-21)26-22(28)11-16-5-2-3-6-16/h4,7-10,13,16,19,21,25H,2-3,5-6,11-12,14-15H2,1H3,(H,26,28)/t19-,21+/m1/s1
InChIKeyAZBHOWJGXDUEFC-CTNGQTDRSA-N
XLogP2.62
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-(isoquinolin-5-ylmethyl)-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
CID 56909896
3-acetamido-N-(isoquinolin-5-ylmethyl)-N-methylpropanamide
CID 131927016
N-(isoquinolin-5-ylmethyl)-N-methyl-2-(3-phenylpyrrolidin-1-yl)acetamide
CID 91773741
N-(isoquinolin-5-ylmethyl)cyclopentanamine
CID 55119141
1-isoquinolin-5-yl-2-piperidin-3-ylethanone
CID 116564336
6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
CID 70722014
(4S)-6-fluoro-N-(isoquinolin-5-ylmethyl)-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 97131542
(3S)-3-[[isoquinolin-5-ylmethyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 126450614
N-(isoquinolin-5-ylmethyl)cyclooctanamine
CID 62822995
N-methyl-N-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 115159561
6-N-cyclopropyl-4-N-(isoquinolin-5-ylmethyl)-4-N-methylpyrimidine-2,4,6-triamine
CID 50968092
3-amino-N-methyl-N-(naphthalen-1-ylmethyl)cyclobutane-1-carboxamide
CID 115161636

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide (CID 56701938) is (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide is CN(Cc1cccc2cnccc12)C(=O)[C@@H]1C[C@@H](NC(=O)CC2CCCC2)CN1.
What is the InChIKey of (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is AZBHOWJGXDUEFC-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-27(15-18-8-4-7-17-13-24-10-9-20(17)18)23(29)21-12-19(14-25-21)26-22(28)11-16-5-2-3-6-16/h4,7-10,13,16,19,21,25H,2-3,5-6,11-12,14-15H2,1H3,(H,26,28)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-cyclopentylacetyl)amino]-N-(isoquinolin-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56701938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).