[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone

C31H45N3O — CID 90752911

IUPAC[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
SMILESCCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1CNCC1(C)CNCc1cccc(C)c1
InChIInChI=1S/C31H45N3O/c1-5-25(6-2)29-18-27(26-13-8-7-9-14-26)15-16-34(29)30(35)28-20-33-22-31(28,4)21-32-19-24-12-10-11-23(3)17-24/h7-14,17,25,27-29,32-33H,5-6,15-16,18-22H2,1-4H3
InChIKeyYFWRSJWLGXQUIM-UHFFFAOYSA-N
MW475.72 g/mol
LogP5.52
Rot. Bonds9

About [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone

[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone (PubChem CID 90752911) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
PubChem CID90752911
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC Name[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
SMILESCCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1CNCC1(C)CNCc1cccc(C)c1
InChIInChI=1S/C31H45N3O/c1-5-25(6-2)29-18-27(26-13-8-7-9-14-26)15-16-34(29)30(35)28-20-33-22-31(28,4)21-32-19-24-12-10-11-23(3)17-24/h7-14,17,25,27-29,32-33H,5-6,15-16,18-22H2,1-4H3
InChIKeyYFWRSJWLGXQUIM-UHFFFAOYSA-N
XLogP5.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-methyl-4-[2-[(3-methylphenyl)methylamino]ethyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 91403296
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123515278
[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 58549142
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123886829
[(3'S,4R)-8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160662714
[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
CID 58549707
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160854106
methyl (4'S,7S)-2-chloro-4'-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidine-1-carbonyl]spiro[4,6-dihydro-[1,3]thiazolo[4,5-c]pyridin-3-ium-7,3'-pyrrolidin-1-ium]-5-carboxylate
CID 58549654
4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499162
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819578
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[2-(2-methylpropyl)-4-phenylpiperidin-1-yl]methanone
CID 76543529

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The IUPAC name of [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone (CID 90752911) is [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone is CCC(CC)C1CC(c2ccccc2)CCN1C(=O)C1CNCC1(C)CNCc1cccc(C)c1.
What is the InChIKey of [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
The InChIKey is YFWRSJWLGXQUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O/c1-5-25(6-2)29-18-27(26-13-8-7-9-14-26)15-16-34(29)30(35)28-20-33-22-31(28,4)21-32-19-24-12-10-11-23(3)17-24/h7-14,17,25,27-29,32-33H,5-6,15-16,18-22H2,1-4H3.
What are the key properties of [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone?
[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone has a molecular weight of 475.72 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 90752911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).