(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide

C24H31N3O3 — CID 40712321

IUPAC(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)N[C@@H](C)c2ccccn2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H31N3O3/c1-4-5-16-27-22(28)14-13-20(23(27)18-9-11-19(30-3)12-10-18)24(29)26-17(2)21-8-6-7-15-25-21/h6-12,15,17,20,23H,4-5,13-14,16H2,1-3H3,(H,26,29)/t17-,20-,23+/m0/s1
InChIKeyHOYLLKGJYOEMMQ-KPDCDPCYSA-N
MW409.53 g/mol
LogP4.05
Rot. Bonds8

About (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide

(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide (PubChem CID 40712321) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
PubChem CID40712321
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)N[C@@H](C)c2ccccn2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H31N3O3/c1-4-5-16-27-22(28)14-13-20(23(27)18-9-11-19(30-3)12-10-18)24(29)26-17(2)21-8-6-7-15-25-21/h6-12,15,17,20,23H,4-5,13-14,16H2,1-3H3,(H,26,29)/t17-,20-,23+/m0/s1
InChIKeyHOYLLKGJYOEMMQ-KPDCDPCYSA-N
XLogP4.05
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42886695
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(1-pyridin-4-ylethyl)piperidine-3-carboxamide
CID 78816437
(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41183129
1-butyl-2-(2-methoxyphenyl)-6-oxo-N-(1-phenylethyl)piperidine-3-carboxamide
CID 55406258
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 25440568
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
CID 52503577
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide (CID 40712321) is (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide is CCCCN1C(=O)CC[C@H](C(=O)N[C@@H](C)c2ccccn2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The InChIKey is HOYLLKGJYOEMMQ-KPDCDPCYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-5-16-27-22(28)14-13-20(23(27)18-9-11-19(30-3)12-10-18)24(29)26-17(2)21-8-6-7-15-25-21/h6-12,15,17,20,23H,4-5,13-14,16H2,1-3H3,(H,26,29)/t17-,20-,23+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 40712321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).