4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine

C25H27ClN4O — CID 142291189

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(N)CC1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C=O)cc1
InChIInChI=1S/C18H11ClN2O.C7H16N2/c19-15-7-6-14-10-21-18(20)16(17(14)9-15)8-5-12-1-3-13(11-22)4-2-12;1-9-7-4-2-6(8)3-5-7/h1-4,6-7,9-11H,(H2,20,21);6-7,9H,2-5,8H2,1H3
InChIKeyJKWCCCDABYTFOD-UHFFFAOYSA-N
MW434.97 g/mol
LogP4.16
Rot. Bonds2

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine (PubChem CID 142291189) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine
PubChem CID142291189
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(N)CC1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C=O)cc1
InChIInChI=1S/C18H11ClN2O.C7H16N2/c19-15-7-6-14-10-21-18(20)16(17(14)9-15)8-5-12-1-3-13(11-22)4-2-12;1-9-7-4-2-6(8)3-5-7/h1-4,6-7,9-11H,(H2,20,21);6-7,9H,2-5,8H2,1H3
InChIKeyJKWCCCDABYTFOD-UHFFFAOYSA-N
XLogP4.16
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine (CID 142291189) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine is CNC1CCC(N)CC1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C=O)cc1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine?
The InChIKey is JKWCCCDABYTFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O.C7H16N2/c19-15-7-6-14-10-21-18(20)16(17(14)9-15)8-5-12-1-3-13(11-22)4-2-12;1-9-7-4-2-6(8)3-5-7/h1-4,6-7,9-11H,(H2,20,21);6-7,9H,2-5,8H2,1H3.
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine has a molecular weight of 434.97 g/mol, XLogP of 4.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 142291189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).