3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one

C24H34N2O3 — CID 110305833

IUPAC3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)C2CC2)cc1
InChIInChI=1S/C24H34N2O3/c1-17-11-14-25(15-12-17)24(28)22-4-3-13-26(22)23(27)16-21(18-5-6-18)19-7-9-20(29-2)10-8-19/h7-10,17-18,21-22H,3-6,11-16H2,1-2H3/t21?,22-/m0/s1
InChIKeyKVOZPDNHNDPLKJ-KEKNWZKVSA-N
MW398.55 g/mol
LogP3.83
Rot. Bonds6

About 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one

3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 110305833) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
PubChem CID110305833
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)C2CC2)cc1
InChIInChI=1S/C24H34N2O3/c1-17-11-14-25(15-12-17)24(28)22-4-3-13-26(22)23(27)16-21(18-5-6-18)19-7-9-20(29-2)10-8-19/h7-10,17-18,21-22H,3-6,11-16H2,1-2H3/t21?,22-/m0/s1
InChIKeyKVOZPDNHNDPLKJ-KEKNWZKVSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 110305830
3-cyclopropyl-3-(4-methylphenyl)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110305895
1-(3-methoxyphenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625756
1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 110285901
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110285916
1-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 42702614
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
1-(2-fluorophenyl)-4-[2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110625753
2-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 668771
3-cyclopropyl-3-(4-methoxyphenyl)-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]propan-1-one
CID 110417224
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one (CID 110305833) is 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one is COc1ccc(C(CC(=O)N2CCC[C@H]2C(=O)N2CCC(C)CC2)C2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is KVOZPDNHNDPLKJ-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-17-11-14-25(15-12-17)24(28)22-4-3-13-26(22)23(27)16-21(18-5-6-18)19-7-9-20(29-2)10-8-19/h7-10,17-18,21-22H,3-6,11-16H2,1-2H3/t21?,22-/m0/s1.
What are the key properties of 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one?
3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(4-methoxyphenyl)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110305833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).