4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate

C109H112Cl4N12O8 — CID 158360164

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)CC1CCN(C(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CC(C)(C)OC(=O)NC1CCC(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN(CCCN1CCCCC1)C(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C30H32ClN3O3.C29H30ClN3O3.C27H29ClN4O.C23H21ClN2O/c1-30(2,3)37-29(36)34-24-13-6-20(7-14-24)16-27(35)21-9-4-19(5-10-21)8-15-25-26-17-23(31)12-11-22(26)18-33-28(25)32;1-29(2,3)36-26(34)16-20-12-14-33(15-13-20)28(35)21-7-4-19(5-8-21)6-11-24-25-17-23(30)10-9-22(25)18-32-27(24)31;1-31(14-5-17-32-15-3-2-4-16-32)27(33)21-9-6-20(7-10-21)8-13-24-25-18-23(28)12-11-22(25)19-30-26(24)29;1-2-3-4-5-22(27)17-9-6-16(7-10-17)8-13-20-21-14-19(24)12-11-18(21)15-26-23(20)25/h4-5,9-12,17-18,20,24H,6-7,13-14,16H2,1-3H3,(H2,32,33)(H,34,36);4-5,7-10,17-18,20H,12-16H2,1-3H3,(H2,31,32);6-7,9-12,18-19H,2-5,14-17H2,1H3,(H2,29,30);6-7,9-12,14-15H,2-5H2,1H3,(H2,25,26)
InChIKeyGTJGSSTYSDTYQE-UHFFFAOYSA-N
MW1859.98 g/mol
LogP22.43
Rot. Bonds17

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate (PubChem CID 158360164) has the molecular formula C109H112Cl4N12O8 and a molecular weight of 1859.98 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate
PubChem CID158360164
Molecular FormulaC109H112Cl4N12O8
Molecular Weight1859.98 g/mol
Exact Mass1856.75
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)CC1CCN(C(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CC(C)(C)OC(=O)NC1CCC(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN(CCCN1CCCCC1)C(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C30H32ClN3O3.C29H30ClN3O3.C27H29ClN4O.C23H21ClN2O/c1-30(2,3)37-29(36)34-24-13-6-20(7-14-24)16-27(35)21-9-4-19(5-10-21)8-15-25-26-17-23(31)12-11-22(26)18-33-28(25)32;1-29(2,3)36-26(34)16-20-12-14-33(15-13-20)28(35)21-7-4-19(5-8-21)6-11-24-25-17-23(30)10-9-22(25)18-32-27(24)31;1-31(14-5-17-32-15-3-2-4-16-32)27(33)21-9-6-20(7-10-21)8-13-24-25-18-23(28)12-11-22(25)19-30-26(24)29;1-2-3-4-5-22(27)17-9-6-16(7-10-17)8-13-20-21-14-19(24)12-11-18(21)15-26-23(20)25/h4-5,9-12,17-18,20,24H,6-7,13-14,16H2,1-3H3,(H2,32,33)(H,34,36);4-5,7-10,17-18,20H,12-16H2,1-3H3,(H2,31,32);6-7,9-12,18-19H,2-5,14-17H2,1H3,(H2,29,30);6-7,9-12,14-15H,2-5H2,1H3,(H2,25,26)
InChIKeyGTJGSSTYSDTYQE-UHFFFAOYSA-N
XLogP22.43
TPSA298.27 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.98
LogP ≤ 522.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate (CID 158360164) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)CC1CCN(C(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CC(C)(C)OC(=O)NC1CCC(CC(=O)c2ccc(C#Cc3c(N)ncc4ccc(Cl)cc34)cc2)CC1.CCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN(CCCN1CCCCC1)C(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate?
The InChIKey is GTJGSSTYSDTYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3.C29H30ClN3O3.C27H29ClN4O.C23H21ClN2O/c1-30(2,3)37-29(36)34-24-13-6-20(7-14-24)16-27(35)21-9-4-19(5-10-21)8-15-25-26-17-23(31)12-11-22(26)18-33-28(25)32;1-29(2,3)36-26(34)16-20-12-14-33(15-13-20)28(35)21-7-4-19(5-8-21)6-11-24-25-17-23(30)10-9-22(25)18-32-27(24)31;1-31(14-5-17-32-15-3-2-4-16-32)27(33)21-9-6-20(7-10-21)8-13-24-25-18-23(28)12-11-22(25)19-30-26(24)29;1-2-3-4-5-22(27)17-9-6-16(7-10-17)8-13-20-21-14-19(24)12-11-18(21)15-26-23(20)25/h4-5,9-12,17-18,20,24H,6-7,13-14,16H2,1-3H3,(H2,32,33)(H,34,36);4-5,7-10,17-18,20H,12-16H2,1-3H3,(H2,31,32);6-7,9-12,18-19H,2-5,14-17H2,1H3,(H2,29,30);6-7,9-12,14-15H,2-5H2,1H3,(H2,25,26).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate has a molecular weight of 1859.98 g/mol, XLogP of 22.43, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-methyl-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]hexan-1-one;tert-butyl 2-[1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]piperidin-4-yl]acetate;tert-butyl N-[4-[2-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-2-oxoethyl]cyclohexyl]carbamate is sourced from PubChem (CID 158360164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).