1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate

C105H108Cl4N12O8 — CID 157390525

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.COCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1
InChIInChI=1S/C31H35ClN4O3.C27H28ClN3O.C24H24ClN3O2.C23H21ClN2O2/c1-31(2,3)39-30(38)36-18-16-35(17-19-36)15-5-4-6-28(37)23-10-7-22(8-11-23)9-14-26-27-20-25(32)13-12-24(27)21-34-29(26)33;28-23-13-12-22-19-30-27(29)24(25(22)18-23)14-9-20-7-10-21(11-8-20)26(32)6-2-5-17-31-15-3-1-4-16-31;1-28(2)15-20(29)10-12-23(30)17-6-3-16(4-7-17)5-11-21-22-13-19(25)9-8-18(22)14-27-24(21)26;1-28-13-3-2-4-22(27)17-8-5-16(6-9-17)7-12-20-21-14-19(24)11-10-18(21)15-26-23(20)25/h7-8,10-13,20-21H,4-6,15-19H2,1-3H3,(H2,33,34);7-8,10-13,18-19H,1-6,15-17H2,(H2,29,30);3-4,6-9,13-14,20,29H,10,12,15H2,1-2H3,(H2,26,27);5-6,8-11,14-15H,2-4,13H2,1H3,(H2,25,26)
InChIKeyBLYJRBVONYGVOS-UHFFFAOYSA-N
MW1807.91 g/mol
LogP20.11
Rot. Bonds24

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate (PubChem CID 157390525) has the molecular formula C105H108Cl4N12O8 and a molecular weight of 1807.91 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate
PubChem CID157390525
Molecular FormulaC105H108Cl4N12O8
Molecular Weight1807.91 g/mol
Exact Mass1804.72
IUPAC Name1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCCC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.COCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1
InChIInChI=1S/C31H35ClN4O3.C27H28ClN3O.C24H24ClN3O2.C23H21ClN2O2/c1-31(2,3)39-30(38)36-18-16-35(17-19-36)15-5-4-6-28(37)23-10-7-22(8-11-23)9-14-26-27-20-25(32)13-12-24(27)21-34-29(26)33;28-23-13-12-22-19-30-27(29)24(25(22)18-23)14-9-20-7-10-21(11-8-20)26(32)6-2-5-17-31-15-3-1-4-16-31;1-28(2)15-20(29)10-12-23(30)17-6-3-16(4-7-17)5-11-21-22-13-19(25)9-8-18(22)14-27-24(21)26;1-28-13-3-2-4-22(27)17-8-5-16(6-9-17)7-12-20-21-14-19(24)11-10-18(21)15-26-23(20)25/h7-8,10-13,20-21H,4-6,15-19H2,1-3H3,(H2,33,34);7-8,10-13,18-19H,1-6,15-17H2,(H2,29,30);3-4,6-9,13-14,20,29H,10,12,15H2,1-2H3,(H2,26,27);5-6,8-11,14-15H,2-4,13H2,1H3,(H2,25,26)
InChIKeyBLYJRBVONYGVOS-UHFFFAOYSA-N
XLogP20.11
TPSA292.64 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.91
LogP ≤ 520.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate?
The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate (CID 157390525) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate?
The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CN(C)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.COCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C(=O)CCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate?
The InChIKey is BLYJRBVONYGVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O3.C27H28ClN3O.C24H24ClN3O2.C23H21ClN2O2/c1-31(2,3)39-30(38)36-18-16-35(17-19-36)15-5-4-6-28(37)23-10-7-22(8-11-23)9-14-26-27-20-25(32)13-12-24(27)21-34-29(26)33;28-23-13-12-22-19-30-27(29)24(25(22)18-23)14-9-20-7-10-21(11-8-20)26(32)6-2-5-17-31-15-3-1-4-16-31;1-28(2)15-20(29)10-12-23(30)17-6-3-16(4-7-17)5-11-21-22-13-19(25)9-8-18(22)14-27-24(21)26;1-28-13-3-2-4-22(27)17-8-5-16(6-9-17)7-12-20-21-14-19(24)11-10-18(21)15-26-23(20)25/h7-8,10-13,20-21H,4-6,15-19H2,1-3H3,(H2,33,34);7-8,10-13,18-19H,1-6,15-17H2,(H2,29,30);3-4,6-9,13-14,20,29H,10,12,15H2,1-2H3,(H2,26,27);5-6,8-11,14-15H,2-4,13H2,1H3,(H2,25,26).
What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate?
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate has a molecular weight of 1807.91 g/mol, XLogP of 20.11, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-methoxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-piperidin-1-ylpentan-1-one;tert-butyl 4-[5-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-oxopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 157390525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).