4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine

C21H22ClN3O — CID 59268591

IUPAC4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
SMILESClc1cc2cnccc2cc1OC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C21H22ClN3O/c22-20-10-17-14-24-9-7-16(17)11-21(20)26-19-5-3-18(4-6-19)25-13-15-2-1-8-23-12-15/h1-2,7-12,14,18-19,25H,3-6,13H2
InChIKeyZJMJKBNBSUHKKH-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.76
Rot. Bonds5

About 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine

4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine (PubChem CID 59268591) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
PubChem CID59268591
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine
SMILESClc1cc2cnccc2cc1OC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C21H22ClN3O/c22-20-10-17-14-24-9-7-16(17)11-21(20)26-19-5-3-18(4-6-19)25-13-15-2-1-8-23-12-15/h1-2,7-12,14,18-19,25H,3-6,13H2
InChIKeyZJMJKBNBSUHKKH-UHFFFAOYSA-N
XLogP4.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine?
The IUPAC name of 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine (CID 59268591) is 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine is Clc1cc2cnccc2cc1OC1CCC(NCc2cccnc2)CC1.
What is the InChIKey of 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine?
The InChIKey is ZJMJKBNBSUHKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-20-10-17-14-24-9-7-16(17)11-21(20)26-19-5-3-18(4-6-19)25-13-15-2-1-8-23-12-15/h1-2,7-12,14,18-19,25H,3-6,13H2.
What are the key properties of 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine?
4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine has a molecular weight of 367.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroisoquinolin-6-yl)oxy-N-(pyridin-3-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 59268591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).