(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C21H25N3O3 — CID 38422208

IUPAC(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C21H25N3O3/c1-14-7-8-19(27-3)18(10-14)15(2)23-21(26)16-11-20(25)24(12-16)13-17-6-4-5-9-22-17/h4-10,15-16H,11-13H2,1-3H3,(H,23,26)/t15-,16-/m0/s1
InChIKeyDHXQABUDVBQARC-HOTGVXAUSA-N
MW367.45 g/mol
LogP2.62
Rot. Bonds6

About (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 38422208) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID38422208
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C21H25N3O3/c1-14-7-8-19(27-3)18(10-14)15(2)23-21(26)16-11-20(25)24(12-16)13-17-6-4-5-9-22-17/h4-10,15-16H,11-13H2,1-3H3,(H,23,26)/t15-,16-/m0/s1
InChIKeyDHXQABUDVBQARC-HOTGVXAUSA-N
XLogP2.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(2R)-1-methoxypropan-2-yl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 95129903
N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183926
(3R)-N-(5-methyl-2-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38418060
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 60529499
N-(3-methoxy-2-methyl-4-pyridinyl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 157020157
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 112762366
N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55641792
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825226
(4S)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 125150445
(4R)-4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 125150447
methyl 4-[[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 51940737
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]cyclobutanecarboxamide
CID 9262346

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 38422208) is (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(C)cc1[C@H](C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is DHXQABUDVBQARC-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-7-8-19(27-3)18(10-14)15(2)23-21(26)16-11-20(25)24(12-16)13-17-6-4-5-9-22-17/h4-10,15-16H,11-13H2,1-3H3,(H,23,26)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 38422208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).