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

C30H34ClN3O — CID 118719872

IUPAC1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C30H34ClN3O/c1-21-18-29(32-27-13-11-26(31)12-14-27)28-19-25(10-15-30(28)34(21)22(2)35)24-8-6-23(7-9-24)20-33-16-4-3-5-17-33/h6-15,19,21,29,32H,3-5,16-18,20H2,1-2H3/t21-,29+/m0/s1
InChIKeyRQIIFBZTLQWCIO-KCWXNJEJSA-N
MW488.08 g/mol
LogP7.29
Rot. Bonds5

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

1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118719872) has the molecular formula C30H34ClN3O and a molecular weight of 488.08 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118719872
Molecular FormulaC30H34ClN3O
Molecular Weight488.08 g/mol
Exact Mass487.24
IUPAC Name1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C30H34ClN3O/c1-21-18-29(32-27-13-11-26(31)12-14-27)28-19-25(10-15-30(28)34(21)22(2)35)24-8-6-23(7-9-24)20-33-16-4-3-5-17-33/h6-15,19,21,29,32H,3-5,16-18,20H2,1-2H3/t21-,29+/m0/s1
InChIKeyRQIIFBZTLQWCIO-KCWXNJEJSA-N
XLogP7.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67207683
1-[(2R,4S)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932799
1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67195867
2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932681
N-[3-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]acetamide
CID 135125424
formic acid;1-[(2R,4S)-4-(4-methylanilino)-6-[4-(piperidin-1-ylmethyl)phenyl]-2-propyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 157139304
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
1-[(2R,4S)-4-(3-chloroanilino)-2-methyl-6-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933250
formic acid;1-[(2R,4S)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932796
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 168737201
1-[(2R,4S)-2-methyl-6-(4-piperidin-1-ylphenyl)-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52933021

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118719872) is 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is RQIIFBZTLQWCIO-KCWXNJEJSA-N. The full InChI is InChI=1S/C30H34ClN3O/c1-21-18-29(32-27-13-11-26(31)12-14-27)28-19-25(10-15-30(28)34(21)22(2)35)24-8-6-23(7-9-24)20-33-16-4-3-5-17-33/h6-15,19,21,29,32H,3-5,16-18,20H2,1-2H3/t21-,29+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 488.08 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118719872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).