[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone

C23H29N3O3 — CID 51595974

IUPAC[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(c3ccccn3)C2)c(OC)c1
InChIInChI=1S/C23H29N3O3/c1-28-18-10-11-19(21(15-18)29-2)20-8-6-14-26(20)23(27)17-7-5-13-25(16-17)22-9-3-4-12-24-22/h3-4,9-12,15,17,20H,5-8,13-14,16H2,1-2H3/t17-,20+/m1/s1
InChIKeyIBWZRUFVUKRAMN-XLIONFOSSA-N
MW395.50 g/mol
LogP3.68
Rot. Bonds5

About [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone

[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone (PubChem CID 51595974) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
PubChem CID51595974
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(c3ccccn3)C2)c(OC)c1
InChIInChI=1S/C23H29N3O3/c1-28-18-10-11-19(21(15-18)29-2)20-8-6-14-26(20)23(27)17-7-5-13-25(16-17)22-9-3-4-12-24-22/h3-4,9-12,15,17,20H,5-8,13-14,16H2,1-2H3/t17-,20+/m1/s1
InChIKeyIBWZRUFVUKRAMN-XLIONFOSSA-N
XLogP3.68
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-pyridin-2-ylpiperidin-3-yl]-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95583532
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 122134394
(3R)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 40919247
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 95337233
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
(4R)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 94097508
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
[(2R)-2-phenylazetidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 95583542
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 55836469

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone (CID 51595974) is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone is COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(c3ccccn3)C2)c(OC)c1.
What is the InChIKey of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The InChIKey is IBWZRUFVUKRAMN-XLIONFOSSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-28-18-10-11-19(21(15-18)29-2)20-8-6-14-26(20)23(27)17-7-5-13-25(16-17)22-9-3-4-12-24-22/h3-4,9-12,15,17,20H,5-8,13-14,16H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone?
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 51595974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).