1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C78H83Cl4N9O6 — CID 158074492

IUPAC1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c(Cl)cc(Cl)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c(Cl)cccc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(Cl)ccc23)cc1
InChIInChI=1S/C26H27Cl2N3O2.2C26H28ClN3O2/c1-3-31(4-2)16-20(32)10-12-25(33)18-8-5-17(6-9-18)7-11-21-22-13-19(27)14-24(28)23(22)15-30-26(21)29;1-3-30(4-2)17-22(31)11-14-25(32)19-8-5-18(6-9-19)7-12-24-23-13-10-21(27)15-20(23)16-29-26(24)28;1-3-30(4-2)17-20(31)13-15-25(32)19-11-8-18(9-12-19)10-14-22-21-6-5-7-24(27)23(21)16-29-26(22)28/h5-6,8-9,13-15,20,32H,3-4,10,12,16H2,1-2H3,(H2,29,30);5-6,8-10,13,15-16,22,31H,3-4,11,14,17H2,1-2H3,(H2,28,29);5-9,11-12,16,20,31H,3-4,13,15,17H2,1-2H3,(H2,28,29)
InChIKeyFMEXQKLIOKTHKK-UHFFFAOYSA-N
MW1384.39 g/mol
LogP14.26
Rot. Bonds24

About 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 158074492) has the molecular formula C78H83Cl4N9O6 and a molecular weight of 1384.39 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID158074492
Molecular FormulaC78H83Cl4N9O6
Molecular Weight1384.39 g/mol
Exact Mass1381.52
IUPAC Name1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESCCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c(Cl)cc(Cl)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c(Cl)cccc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(Cl)ccc23)cc1
InChIInChI=1S/C26H27Cl2N3O2.2C26H28ClN3O2/c1-3-31(4-2)16-20(32)10-12-25(33)18-8-5-17(6-9-18)7-11-21-22-13-19(27)14-24(28)23(22)15-30-26(21)29;1-3-30(4-2)17-22(31)11-14-25(32)19-8-5-18(6-9-19)7-12-24-23-13-10-21(27)15-20(23)16-29-26(24)28;1-3-30(4-2)17-20(31)13-15-25(32)19-11-8-18(9-12-19)10-14-22-21-6-5-7-24(27)23(21)16-29-26(22)28/h5-6,8-9,13-15,20,32H,3-4,10,12,16H2,1-2H3,(H2,29,30);5-6,8-10,13,15-16,22,31H,3-4,11,14,17H2,1-2H3,(H2,28,29);5-9,11-12,16,20,31H,3-4,13,15,17H2,1-2H3,(H2,28,29)
InChIKeyFMEXQKLIOKTHKK-UHFFFAOYSA-N
XLogP14.26
TPSA238.35 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001384.39
LogP ≤ 514.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 158074492) is 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c(Cl)cc(Cl)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3c(Cl)cccc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(Cl)ccc23)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is FMEXQKLIOKTHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2.2C26H28ClN3O2/c1-3-31(4-2)16-20(32)10-12-25(33)18-8-5-17(6-9-18)7-11-21-22-13-19(27)14-24(28)23(22)15-30-26(21)29;1-3-30(4-2)17-22(31)11-14-25(32)19-8-5-18(6-9-19)7-12-24-23-13-10-21(27)15-20(23)16-29-26(24)28;1-3-30(4-2)17-20(31)13-15-25(32)19-11-8-18(9-12-19)10-14-22-21-6-5-7-24(27)23(21)16-29-26(22)28/h5-6,8-9,13-15,20,32H,3-4,10,12,16H2,1-2H3,(H2,29,30);5-6,8-10,13,15-16,22,31H,3-4,11,14,17H2,1-2H3,(H2,28,29);5-9,11-12,16,20,31H,3-4,13,15,17H2,1-2H3,(H2,28,29).
What are the key properties of 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 1384.39 g/mol, XLogP of 14.26, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-7-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6,8-dichloroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 158074492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).