1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C30H35N3O — CID 52933251

IUPAC1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2cccc(C)c2)C[C@H]1C
InChIInChI=1S/C30H35N3O/c1-21-8-7-9-26(18-21)31-29-19-22(2)33(23(3)34)30-15-12-25(20-28(29)30)24-10-13-27(14-11-24)32-16-5-4-6-17-32/h7-15,18,20,22,29,31H,4-6,16-17,19H2,1-3H3/t22-,29+/m1/s1
InChIKeyXWTGSJSRRMXZSD-MNNSJKJDSA-N
MW453.63 g/mol
LogP6.95
Rot. Bonds4

About 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 52933251) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID52933251
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2cccc(C)c2)C[C@H]1C
InChIInChI=1S/C30H35N3O/c1-21-8-7-9-26(18-21)31-29-19-22(2)33(23(3)34)30-15-12-25(20-28(29)30)24-10-13-27(14-11-24)32-16-5-4-6-17-32/h7-15,18,20,22,29,31H,4-6,16-17,19H2,1-3H3/t22-,29+/m1/s1
InChIKeyXWTGSJSRRMXZSD-MNNSJKJDSA-N
XLogP6.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

Propan-2-Yl N-[(2s,4r)-1-Ethanoyl-2-Methyl-6-[4-(Methylaminomethyl)phenyl]-3,4-Dihydro-2h-Quinolin-4-Yl]carbamate
CID 52912223
1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone
CID 68161075
N-[(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)methyl]acetamide
CID 137641357
N-[(1-benzyl-3,4-dihydro-2H-quinolin-2-yl)methyl]propanamide
CID 122188235
N-[(1-benzyl-3,4-dihydro-2H-quinolin-2-yl)methyl]acetamide
CID 122188236
N-[[(2R)-1-benzyl-3,4-dihydro-2H-quinolin-2-yl]methyl]acetamide
CID 122188237
N-[[1-[[(5R)-5-amino-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]piperidin-4-yl]methyl]-N-phenylpropanamide
CID 122189396
N-[[(3R,4S)-1-methyl-4-phenyl-3,4-dihydro-2H-quinolin-3-yl]methyl]propanamide
CID 137631636
N-[(1-benzyl-3,4-dihydro-2H-quinolin-3-yl)methyl]acetamide
CID 137645887
(2,6-Dimethylphenyl)-[4-methyl-4-[4-(4-phenylanilino)-1-piperidyl]-1-piperidyl]methanone
CID 3008910
2-(benzhydrylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 8595992
(E)-1-methyl-1-[4-(3-(4-methylphenyl)cinnamamido)benzyl]-piperidinium iodide
CID 10792796

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 52933251) is 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(N4CCCCC4)cc3)cc2[C@@H](Nc2cccc(C)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is XWTGSJSRRMXZSD-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H35N3O/c1-21-8-7-9-26(18-21)31-29-19-22(2)33(23(3)34)30-15-12-25(20-28(29)30)24-10-13-27(14-11-24)32-16-5-4-6-17-32/h7-15,18,20,22,29,31H,4-6,16-17,19H2,1-3H3/t22-,29+/m1/s1.
What are the key properties of 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 453.63 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-methyl-4-(3-methylanilino)-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 52933251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).