(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone

C29H28ClN3O — CID 22334347

IUPAC(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc23)cc1Cl
InChIInChI=1S/C29H28ClN3O/c1-20-11-12-23(18-27(20)30)32-28-25-10-6-5-9-24(25)26(19-31-28)29(34)33-15-13-22(14-16-33)17-21-7-3-2-4-8-21/h2-12,18-19,22H,13-17H2,1H3,(H,31,32)
InChIKeyJSGAJYFSCSIYJS-UHFFFAOYSA-N
MW470.02 g/mol
LogP7.04
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone (PubChem CID 22334347) has the molecular formula C29H28ClN3O and a molecular weight of 470.02 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
PubChem CID22334347
Molecular FormulaC29H28ClN3O
Molecular Weight470.02 g/mol
Exact Mass469.19
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc23)cc1Cl
InChIInChI=1S/C29H28ClN3O/c1-20-11-12-23(18-27(20)30)32-28-25-10-6-5-9-24(25)26(19-31-28)29(34)33-15-13-22(14-16-33)17-21-7-3-2-4-8-21/h2-12,18-19,22H,13-17H2,1H3,(H,31,32)
InChIKeyJSGAJYFSCSIYJS-UHFFFAOYSA-N
XLogP7.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone with MolForge

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Related Compounds

[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 22334363
1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide
CID 22334402
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
CID 22334443
[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 56960201
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
(4-benzylpiperidin-1-yl)-[2-(3,4-dichlorophenyl)quinolin-4-yl]methanone
CID 4626628
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
(2-anilinopyrimidin-5-yl)-(4-benzylpiperidin-1-yl)methanone
CID 72902882
(4-benzylpiperidin-1-yl)-[5-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109179716
(2R)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 34894788
(4-benzylpiperidin-1-yl)-(1-methylpyrrolo[2,3-b]pyridin-3-yl)methanone
CID 53162861

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone (CID 22334347) is (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone is Cc1ccc(Nc2ncc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc23)cc1Cl.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone?
The InChIKey is JSGAJYFSCSIYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O/c1-20-11-12-23(18-27(20)30)32-28-25-10-6-5-9-24(25)26(19-31-28)29(34)33-15-13-22(14-16-33)17-21-7-3-2-4-8-21/h2-12,18-19,22H,13-17H2,1H3,(H,31,32).
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone has a molecular weight of 470.02 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone is sourced from PubChem (CID 22334347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).