(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C27H29N3O3 — CID 92609767

IUPAC(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)Cc2ccc(OC)cc2)C1
InChIInChI=1S/C27H29N3O3/c1-28-26(32)27(18-22-5-3-4-6-24(22)21-11-14-29-15-12-21)13-16-30(19-27)25(31)17-20-7-9-23(33-2)10-8-20/h3-12,14-15H,13,16-19H2,1-2H3,(H,28,32)/t27-/m1/s1
InChIKeySHQDOQKKKZQWJH-HHHXNRCGSA-N
MW443.55 g/mol
LogP3.51
Rot. Bonds7

About (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92609767) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92609767
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)Cc2ccc(OC)cc2)C1
InChIInChI=1S/C27H29N3O3/c1-28-26(32)27(18-22-5-3-4-6-24(22)21-11-14-29-15-12-21)13-16-30(19-27)25(31)17-20-7-9-23(33-2)10-8-20/h3-12,14-15H,13,16-19H2,1-2H3,(H,28,32)/t27-/m1/s1
InChIKeySHQDOQKKKZQWJH-HHHXNRCGSA-N
XLogP3.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(4-methoxyphenyl)acetyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92595440
1-[2-(2-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231146
(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609749
(3S)-N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609735
(3S)-1-(2-cyclopentylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609711
(3R)-1-(2-cyclohexylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609716
N-methyl-1-[3-(5-methylpyrazol-1-yl)propanoyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231154
N-methyl-1-(3-phenylpropanoyl)-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231696
N-methyl-1-(3-phenylpropanoyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805527
1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231207
(3R)-N-methyl-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609431
(3S)-N-methyl-1-[2-(4-methylphenyl)acetyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92557629

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92609767) is (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)Cc2ccc(OC)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is SHQDOQKKKZQWJH-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-28-26(32)27(18-22-5-3-4-6-24(22)21-11-14-29-15-12-21)13-16-30(19-27)25(31)17-20-7-9-23(33-2)10-8-20/h3-12,14-15H,13,16-19H2,1-2H3,(H,28,32)/t27-/m1/s1.
What are the key properties of (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92609767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).