[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C23H24ClN3O3 — CID 133307989

IUPAC[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3cc4ccccc4c(Cl)n3)CC2)cc1OC
InChIInChI=1S/C23H24ClN3O3/c1-29-19-8-7-16(13-20(19)30-2)23(28)27-11-9-17(10-12-27)25-21-14-15-5-3-4-6-18(15)22(24)26-21/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,26)
InChIKeyAZUAIMDFIKRIAU-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.62
Rot. Bonds5

About [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 133307989) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID133307989
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3cc4ccccc4c(Cl)n3)CC2)cc1OC
InChIInChI=1S/C23H24ClN3O3/c1-29-19-8-7-16(13-20(19)30-2)23(28)27-11-9-17(10-12-27)25-21-14-15-5-3-4-6-18(15)22(24)26-21/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,26)
InChIKeyAZUAIMDFIKRIAU-UHFFFAOYSA-N
XLogP4.62
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate
CID 133273500
5-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]amino]pyrazine-2-carboxylic acid
CID 122053880
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
[4-(3-chloro-2-methylanilino)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 3930106
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108548796
(3,4-dimethoxyphenyl)-[4-(2,5-dimethylanilino)piperidin-1-yl]methanone
CID 3373464
2-chloro-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-1H-imidazole-5-carboxamide
CID 155957395
2-amino-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2-phenylacetamide;hydrochloride
CID 119330531
2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229
2-amino-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119945642

Frequently Asked Questions

What is the IUPAC name of [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 133307989) is [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Nc3cc4ccccc4c(Cl)n3)CC2)cc1OC.
What is the InChIKey of [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is AZUAIMDFIKRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-29-19-8-7-16(13-20(19)30-2)23(28)27-11-9-17(10-12-27)25-21-14-15-5-3-4-6-18(15)22(24)26-21/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,26).
What are the key properties of [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 425.92 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 133307989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).