[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone

C29H28ClN3O — CID 54095606

IUPAC[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC(NCc2ccnc3ccccc23)CC1Cc1ccccc1
InChIInChI=1S/C29H28ClN3O/c30-24-10-6-9-22(18-24)29(34)33-16-14-25(19-26(33)17-21-7-2-1-3-8-21)32-20-23-13-15-31-28-12-5-4-11-27(23)28/h1-13,15,18,25-26,32H,14,16-17,19-20H2
InChIKeyMWWOEKASVSVWFT-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.89
Rot. Bonds6

About [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone

[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 54095606) has the molecular formula C29H28ClN3O and a molecular weight of 470.02 g/mol. Its IUPAC name is [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
PubChem CID54095606
Molecular FormulaC29H28ClN3O
Molecular Weight470.02 g/mol
Exact Mass469.19
IUPAC Name[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC(NCc2ccnc3ccccc23)CC1Cc1ccccc1
InChIInChI=1S/C29H28ClN3O/c30-24-10-6-9-22(18-24)29(34)33-16-14-25(19-26(33)17-21-7-2-1-3-8-21)32-20-23-13-15-31-28-12-5-4-11-27(23)28/h1-13,15,18,25-26,32H,14,16-17,19-20H2
InChIKeyMWWOEKASVSVWFT-UHFFFAOYSA-N
XLogP5.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
CID 54116273
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57094336
2-benzyl-1-(2,2-diphenylethyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 54188664
2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 67732236
1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone
CID 56989146
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
[(2S,4S)-2-benzyl-4-[(4-chlorophenyl)methylamino]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 22851598
(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57048940
(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

Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone (CID 54095606) is [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone is O=C(c1cccc(Cl)c1)N1CCC(NCc2ccnc3ccccc23)CC1Cc1ccccc1.
What is the InChIKey of [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is MWWOEKASVSVWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O/c30-24-10-6-9-22(18-24)29(34)33-16-14-25(19-26(33)17-21-7-2-1-3-8-21)32-20-23-13-15-31-28-12-5-4-11-27(23)28/h1-13,15,18,25-26,32H,14,16-17,19-20H2.
What are the key properties of [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone?
[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 470.02 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 54095606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).