(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide

C33H37N3O4 — CID 171685121

IUPAC(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CC(=O)N2CCC(c3ccc(NC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)CC2)c1C
InChIInChI=1S/C33H37N3O4/c1-23-27(9-6-10-30(23)40-2)19-31(37)35-17-15-26(16-18-35)25-11-13-29(14-12-25)34-33(39)28-20-32(38)36(22-28)21-24-7-4-3-5-8-24/h3-14,26,28H,15-22H2,1-2H3,(H,34,39)/t28-/m1/s1
InChIKeyYRAPYASUMKVBER-MUUNZHRXSA-N
MW539.68 g/mol
LogP4.94
Rot. Bonds8

About (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 171685121) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID171685121
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cccc(CC(=O)N2CCC(c3ccc(NC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)CC2)c1C
InChIInChI=1S/C33H37N3O4/c1-23-27(9-6-10-30(23)40-2)19-31(37)35-17-15-26(16-18-35)25-11-13-29(14-12-25)34-33(39)28-20-32(38)36(22-28)21-24-7-4-3-5-8-24/h3-14,26,28H,15-22H2,1-2H3,(H,34,39)/t28-/m1/s1
InChIKeyYRAPYASUMKVBER-MUUNZHRXSA-N
XLogP4.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018180
(3S)-1-benzyl-N-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 34363990
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
1-[(2-methoxyphenyl)methyl]-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113183860
1-benzyl-N-(3-cyclopentyloxy-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46402015
N-(3,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46172093
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 171685121) is (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide is COc1cccc(CC(=O)N2CCC(c3ccc(NC(=O)[C@@H]4CC(=O)N(Cc5ccccc5)C4)cc3)CC2)c1C.
What is the InChIKey of (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YRAPYASUMKVBER-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-23-27(9-6-10-30(23)40-2)19-31(37)35-17-15-26(16-18-35)25-11-13-29(14-12-25)34-33(39)28-20-32(38)36(22-28)21-24-7-4-3-5-8-24/h3-14,26,28H,15-22H2,1-2H3,(H,34,39)/t28-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[4-[1-[2-(3-methoxy-2-methylphenyl)acetyl]piperidin-4-yl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 171685121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).