[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol

C25H27ClN4O2 — CID 134276916

IUPAC[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C25H27ClN4O2/c26-21-8-7-20-17-29-24(27)22(23(20)16-21)9-4-18-2-5-19(6-3-18)25(31)28-10-1-11-30-12-14-32-15-13-30/h2-3,5-8,16-17,25,28,31H,1,10-15H2,(H2,27,29)
InChIKeyDOVPMLZIMAPWJH-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.17
Rot. Bonds6

About [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol

[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol (PubChem CID 134276916) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol.

Molecular Properties

Compound Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol
PubChem CID134276916
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(O)NCCCN2CCOCC2)cc1
InChIInChI=1S/C25H27ClN4O2/c26-21-8-7-20-17-29-24(27)22(23(20)16-21)9-4-18-2-5-19(6-3-18)25(31)28-10-1-11-30-12-14-32-15-13-30/h2-3,5-8,16-17,25,28,31H,1,10-15H2,(H2,27,29)
InChIKeyDOVPMLZIMAPWJH-UHFFFAOYSA-N
XLogP3.17
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-(3-morpholin-4-ylpropylamino)methanol?
The IUPAC name of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol (CID 134276916) is [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol.
What is the SMILES notation for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol?
The canonical SMILES for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(O)NCCCN2CCOCC2)cc1.
What is the InChIKey of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol?
The InChIKey is DOVPMLZIMAPWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c26-21-8-7-20-17-29-24(27)22(23(20)16-21)9-4-18-2-5-19(6-3-18)25(31)28-10-1-11-30-12-14-32-15-13-30/h2-3,5-8,16-17,25,28,31H,1,10-15H2,(H2,27,29).
What are the key properties of [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol?
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol has a molecular weight of 450.97 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-morpholin-4-ylpropylamino)methanol is sourced from PubChem (CID 134276916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).