7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one

C34H42Cl2N4O4 — CID 158725300

IUPAC7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
SMILESCC(C)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(C)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/2C17H21ClN2O2/c2*1-11(2)20-7-4-13(5-8-20)22-16-9-12-3-6-19-17(21)14(12)10-15(16)18/h2*3,6,9-11,13H,4-5,7-8H2,1-2H3,(H,19,21)
InChIKeyIKKRGESIVFWDLN-UHFFFAOYSA-N
MW641.64 g/mol
LogP6.87
Rot. Bonds6

About 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one

7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one (PubChem CID 158725300) has the molecular formula C34H42Cl2N4O4 and a molecular weight of 641.64 g/mol. Its IUPAC name is 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
PubChem CID158725300
Molecular FormulaC34H42Cl2N4O4
Molecular Weight641.64 g/mol
Exact Mass640.26
IUPAC Name7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
SMILESCC(C)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(C)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/2C17H21ClN2O2/c2*1-11(2)20-7-4-13(5-8-20)22-16-9-12-3-6-19-17(21)14(12)10-15(16)18/h2*3,6,9-11,13H,4-5,7-8H2,1-2H3,(H,19,21)
InChIKeyIKKRGESIVFWDLN-UHFFFAOYSA-N
XLogP6.87
TPSA90.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.64
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-Chloranyl-6-[(3s)-Pyrrolidin-3-Yl]oxy-2h-Isoquinolin-1-One
CID 59229792
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-propan-2-ylbenzamide
CID 45488458
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-propylbenzamide
CID 45488467
N-butyl-3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxybenzamide
CID 45489077
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
CID 45489136
7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
CID 73348939
7-chloro-6-[(3R)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
CID 57652456
7-chloro-6-[(3R)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
CID 59229773
7-Chloro-6-methoxyisoquinolin-1-ol
CID 22250165
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methylpropyl)benzamide
CID 45488344
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methylbutyl)benzamide
CID 45488546
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide
CID 45489137

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one (CID 158725300) is 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one is CC(C)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.CC(C)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
The InChIKey is IKKRGESIVFWDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H21ClN2O2/c2*1-11(2)20-7-4-13(5-8-20)22-16-9-12-3-6-19-17(21)14(12)10-15(16)18/h2*3,6,9-11,13H,4-5,7-8H2,1-2H3,(H,19,21).
What are the key properties of 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one?
7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one has a molecular weight of 641.64 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 158725300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).