[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol

C27H31ClN4O — CID 138724666

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol
SMILESCc1cc(C(O)NCCCN2CCCCC2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C27H31ClN4O/c1-19-16-21(27(33)30-12-5-15-32-13-3-2-4-14-32)7-6-20(19)9-11-24-25-17-23(28)10-8-22(25)18-31-26(24)29/h6-8,10,16-18,27,30,33H,2-5,12-15H2,1H3,(H2,29,31)
InChIKeyBOLQHFJSURCXTI-UHFFFAOYSA-N
MW463.03 g/mol
LogP4.64
Rot. Bonds6

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol (PubChem CID 138724666) has the molecular formula C27H31ClN4O and a molecular weight of 463.03 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol
PubChem CID138724666
Molecular FormulaC27H31ClN4O
Molecular Weight463.03 g/mol
Exact Mass462.22
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol
SMILESCc1cc(C(O)NCCCN2CCCCC2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C27H31ClN4O/c1-19-16-21(27(33)30-12-5-15-32-13-3-2-4-14-32)7-6-20(19)9-11-24-25-17-23(28)10-8-22(25)18-31-26(24)29/h6-8,10,16-18,27,30,33H,2-5,12-15H2,1H3,(H2,29,31)
InChIKeyBOLQHFJSURCXTI-UHFFFAOYSA-N
XLogP4.64
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol (CID 138724666) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol is Cc1cc(C(O)NCCCN2CCCCC2)ccc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol?
The InChIKey is BOLQHFJSURCXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O/c1-19-16-21(27(33)30-12-5-15-32-13-3-2-4-14-32)7-6-20(19)9-11-24-25-17-23(28)10-8-22(25)18-31-26(24)29/h6-8,10,16-18,27,30,33H,2-5,12-15H2,1H3,(H2,29,31).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol has a molecular weight of 463.03 g/mol, XLogP of 4.64, 6 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]-3-methylphenyl]-(3-piperidin-1-ylpropylamino)methanol is sourced from PubChem (CID 138724666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).