[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol

C25H29ClN4O — CID 134276587

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol
SMILESCN(C)CCCCCNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H29ClN4O/c1-30(2)15-5-3-4-14-28-25(31)19-9-6-18(7-10-19)8-13-22-23-16-21(26)12-11-20(23)17-29-24(22)27/h6-7,9-12,16-17,25,28,31H,3-5,14-15H2,1-2H3,(H2,27,29)
InChIKeyYQTFHXAGKJCCMM-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.18
Rot. Bonds8

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol (PubChem CID 134276587) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol
PubChem CID134276587
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol
SMILESCN(C)CCCCCNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H29ClN4O/c1-30(2)15-5-3-4-14-28-25(31)19-9-6-18(7-10-19)8-13-22-23-16-21(26)12-11-20(23)17-29-24(22)27/h6-7,9-12,16-17,25,28,31H,3-5,14-15H2,1-2H3,(H2,27,29)
InChIKeyYQTFHXAGKJCCMM-UHFFFAOYSA-N
XLogP4.18
TPSA74.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.18
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol (CID 134276587) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol is CN(C)CCCCCNC(O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol?
The InChIKey is YQTFHXAGKJCCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-30(2)15-5-3-4-14-28-25(31)19-9-6-18(7-10-19)8-13-22-23-16-21(26)12-11-20(23)17-29-24(22)27/h6-7,9-12,16-17,25,28,31H,3-5,14-15H2,1-2H3,(H2,27,29).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[5-(dimethylamino)pentylamino]methanol has a molecular weight of 436.99 g/mol, XLogP of 4.18, 8 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]phenyl]-[5-(dimethylamino)pentylamino]methanol is sourced from PubChem (CID 134276587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).