[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone

C34H30ClN3O — CID 66913836

IUPAC[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(Nc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1)N1CCCCC1
InChIInChI=1S/C34H30ClN3O/c35-31-17-9-16-30-32(27(23-36-33(30)31)20-24-10-3-1-4-11-24)25-12-7-14-28(21-25)37-29-15-8-13-26(22-29)34(39)38-18-5-2-6-19-38/h1,3-4,7-17,21-23,37H,2,5-6,18-20H2
InChIKeyXXEKBQKKIWQGIR-UHFFFAOYSA-N
MW532.09 g/mol
LogP8.52
Rot. Bonds6

About [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone

[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone (PubChem CID 66913836) has the molecular formula C34H30ClN3O and a molecular weight of 532.09 g/mol. Its IUPAC name is [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
PubChem CID66913836
Molecular FormulaC34H30ClN3O
Molecular Weight532.09 g/mol
Exact Mass531.21
IUPAC Name[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(Nc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1)N1CCCCC1
InChIInChI=1S/C34H30ClN3O/c35-31-17-9-16-30-32(27(23-36-33(30)31)20-24-10-3-1-4-11-24)25-12-7-14-28(21-25)37-29-15-8-13-26(22-29)34(39)38-18-5-2-6-19-38/h1,3-4,7-17,21-23,37H,2,5-6,18-20H2
InChIKeyXXEKBQKKIWQGIR-UHFFFAOYSA-N
XLogP8.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide
CID 66913609
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560
[3-[(6-phenylpyridazin-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50778603
3-benzyl-8-chloro-4-[3-(3-methylsulfonylphenoxy)phenyl]quinoline
CID 25100149
(4-benzyl-1,4-diazepan-1-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 46605705
[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone
CID 53249003
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-phenylphenoxy)acetamide
CID 26159412
3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186178
2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one
CID 46149320
2-(4-phenylphenoxy)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 26161597
(2-phenylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 2229074
[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone (CID 66913836) is [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(Nc2cccc(-c3c(Cc4ccccc4)cnc4c(Cl)cccc34)c2)c1)N1CCCCC1.
What is the InChIKey of [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is XXEKBQKKIWQGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O/c35-31-17-9-16-30-32(27(23-36-33(30)31)20-24-10-3-1-4-11-24)25-12-7-14-28(21-25)37-29-15-8-13-26(22-29)34(39)38-18-5-2-6-19-38/h1,3-4,7-17,21-23,37H,2,5-6,18-20H2.
What are the key properties of [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone?
[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 532.09 g/mol, XLogP of 8.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 66913836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).