[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C32H35N3O — CID 57129202

IUPAC[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](N)C[C@@]2(CCc2ccccc2)Cc2ccnc3ccccc23)c1
InChIInChI=1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)31(36)35-17-14-28(33)22-32(35,15-12-25-8-4-3-5-9-25)21-26-13-16-34-30-11-7-6-10-29(26)30/h3-11,13,16,18-20,28H,12,14-15,17,21-22,33H2,1-2H3/t28-,32+/m0/s1
InChIKeySACGCFJNLWAOBD-GMCHKSTQSA-N
MW477.65 g/mol
LogP6.03
Rot. Bonds6

About [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57129202) has the molecular formula C32H35N3O and a molecular weight of 477.65 g/mol. Its IUPAC name is [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57129202
Molecular FormulaC32H35N3O
Molecular Weight477.65 g/mol
Exact Mass477.28
IUPAC Name[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](N)C[C@@]2(CCc2ccccc2)Cc2ccnc3ccccc23)c1
InChIInChI=1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)31(36)35-17-14-28(33)22-32(35,15-12-25-8-4-3-5-9-25)21-26-13-16-34-30-11-7-6-10-29(26)30/h3-11,13,16,18-20,28H,12,14-15,17,21-22,33H2,1-2H3/t28-,32+/m0/s1
InChIKeySACGCFJNLWAOBD-GMCHKSTQSA-N
XLogP6.03
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727162
(2R,4S)-2-benzyl-N-cyclohexyl-1-(3,5-dichlorobenzoyl)-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727549
3-ethyl-1-(quinolin-4-ylmethyl)cyclopentane-1-carboxylic acid
CID 79423240
3-fluoro-3-(quinolin-4-ylmethyl)cyclohexan-1-amine
CID 112567479
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
[(2S,4S)-4-(4-aminopiperidin-1-yl)-2-benzylpiperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 86756203
N-[(1S,3S,4Z)-3-benzyl-4-[(3,5-dimethylphenyl)-fluoromethylidene]cyclohexyl]quinoline-4-carboxamide
CID 10457794
[(2R,4R)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57134719
3-methyl-5-(quinolin-4-ylmethyl)aniline
CID 107579575
1-(quinolin-4-ylmethyl)cycloheptane-1-carboxylic acid
CID 79423213
(5-methylpyrazin-2-yl)-[(3R)-3-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124956263
2-(3-methylphenyl)-N-(quinolin-4-ylmethyl)acetamide
CID 110734253

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57129202) is [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](N)C[C@@]2(CCc2ccccc2)Cc2ccnc3ccccc23)c1.
What is the InChIKey of [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is SACGCFJNLWAOBD-GMCHKSTQSA-N. The full InChI is InChI=1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)31(36)35-17-14-28(33)22-32(35,15-12-25-8-4-3-5-9-25)21-26-13-16-34-30-11-7-6-10-29(26)30/h3-11,13,16,18-20,28H,12,14-15,17,21-22,33H2,1-2H3/t28-,32+/m0/s1.
What are the key properties of [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 477.65 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-amino-2-(2-phenylethyl)-2-(quinolin-4-ylmethyl)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57129202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).