(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one

C25H31N3O4 — CID 129354842

IUPAC(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2C[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)CC2=O)cc1OC
InChIInChI=1S/C25H31N3O4/c1-31-22-9-8-18(14-23(22)32-2)10-13-27-17-20(15-24(27)29)25(30)28-12-4-3-7-21(28)19-6-5-11-26-16-19/h5-6,8-9,11,14,16,20-21H,3-4,7,10,12-13,15,17H2,1-2H3/t20-,21+/m0/s1
InChIKeyNVTKKEONNBLYQC-LEWJYISDSA-N
MW437.54 g/mol
LogP3.24
Rot. Bonds7

About (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one

(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one (PubChem CID 129354842) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
PubChem CID129354842
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(CCN2C[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)CC2=O)cc1OC
InChIInChI=1S/C25H31N3O4/c1-31-22-9-8-18(14-23(22)32-2)10-13-27-17-20(15-24(27)29)25(30)28-12-4-3-7-21(28)19-6-5-11-26-16-19/h5-6,8-9,11,14,16,20-21H,3-4,7,10,12-13,15,17H2,1-2H3/t20-,21+/m0/s1
InChIKeyNVTKKEONNBLYQC-LEWJYISDSA-N
XLogP3.24
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-phenylethyl)-4-(2-pyridin-3-ylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 162990301
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]imidazolidine-2,4-dione
CID 162891653
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 46110110
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 55618753
4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
4-(3-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119380855
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxypyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 108754221
4-(4-benzoylpiperazine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 47004546
N-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 110420802
(4R)-1-(furan-2-ylmethyl)-4-[(2S)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 99998905
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46110109

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one (CID 129354842) is (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one is COc1ccc(CCN2C[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)CC2=O)cc1OC.
What is the InChIKey of (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is NVTKKEONNBLYQC-LEWJYISDSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-31-22-9-8-18(14-23(22)32-2)10-13-27-17-20(15-24(27)29)25(30)28-12-4-3-7-21(28)19-6-5-11-26-16-19/h5-6,8-9,11,14,16,20-21H,3-4,7,10,12-13,15,17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 437.54 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 129354842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).