4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

C78H85Cl3N16O7S — CID 158712723

IUPAC4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1ccc(-c2ccc(-c3c(N)ncc4ccc(Cl)cc34)s2)cc1.CCN(CC)CC(O)CNC(=O)c1ccc(-c2cnc(-c3c(N)ncc4ccc(Cl)cc34)[nH]2)cc1.CCN(CC)CC(O)CNC(=O)c1ccc(-c2nnc(-c3c(N)ncc4ccc(Cl)cc34)o2)cc1
InChIInChI=1S/C27H29ClN4O2S.C26H29ClN6O2.C25H27ClN6O3/c1-3-32(4-2)16-21(33)15-31-27(34)18-7-5-17(6-8-18)23-11-12-24(35-23)25-22-13-20(28)10-9-19(22)14-30-26(25)29;1-3-33(4-2)15-20(34)13-31-26(35)17-7-5-16(6-8-17)22-14-30-25(32-22)23-21-11-19(27)10-9-18(21)12-29-24(23)28;1-3-32(4-2)14-19(33)13-29-23(34)15-5-7-16(8-6-15)24-30-31-25(35-24)21-20-11-18(26)10-9-17(20)12-28-22(21)27/h5-14,21,33H,3-4,15-16H2,1-2H3,(H2,29,30)(H,31,34);5-12,14,20,34H,3-4,13,15H2,1-2H3,(H2,28,29)(H,30,32)(H,31,35);5-12,19,33H,3-4,13-14H2,1-2H3,(H2,27,28)(H,29,34)
InChIKeyIIXVEMQVLZEFMY-UHFFFAOYSA-N
MW1497.07 g/mol
LogP12.88
Rot. Bonds27

About 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide

4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (PubChem CID 158712723) has the molecular formula C78H85Cl3N16O7S and a molecular weight of 1497.07 g/mol. Its IUPAC name is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
PubChem CID158712723
Molecular FormulaC78H85Cl3N16O7S
Molecular Weight1497.07 g/mol
Exact Mass1494.56
IUPAC Name4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
SMILESCCN(CC)CC(O)CNC(=O)c1ccc(-c2ccc(-c3c(N)ncc4ccc(Cl)cc34)s2)cc1.CCN(CC)CC(O)CNC(=O)c1ccc(-c2cnc(-c3c(N)ncc4ccc(Cl)cc34)[nH]2)cc1.CCN(CC)CC(O)CNC(=O)c1ccc(-c2nnc(-c3c(N)ncc4ccc(Cl)cc34)o2)cc1
InChIInChI=1S/C27H29ClN4O2S.C26H29ClN6O2.C25H27ClN6O3/c1-3-32(4-2)16-21(33)15-31-27(34)18-7-5-17(6-8-18)23-11-12-24(35-23)25-22-13-20(28)10-9-19(22)14-30-26(25)29;1-3-33(4-2)15-20(34)13-31-26(35)17-7-5-16(6-8-17)22-14-30-25(32-22)23-21-11-19(27)10-9-18(21)12-29-24(23)28;1-3-32(4-2)14-19(33)13-29-23(34)15-5-7-16(8-6-15)24-30-31-25(35-24)21-20-11-18(26)10-9-17(20)12-28-22(21)27/h5-14,21,33H,3-4,15-16H2,1-2H3,(H2,29,30)(H,31,34);5-12,14,20,34H,3-4,13,15H2,1-2H3,(H2,28,29)(H,30,32)(H,31,35);5-12,19,33H,3-4,13-14H2,1-2H3,(H2,27,28)(H,29,34)
InChIKeyIIXVEMQVLZEFMY-UHFFFAOYSA-N
XLogP12.88
TPSA342.04 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001497.07
LogP ≤ 512.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide with MolForge

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Related Compounds

N-[4-[4-(2-chloro-4-methylphenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propanamide;4-[4-(2-chloro-5-propylphenyl)-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-N-ethylpyridin-2-amine;1-[4-[4-[6-(dimethylamino)-3-pyridinyl]-5-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-2-pyridinyl]propan-2-one;N-[4-[5-(1H-imidazol-2-yl)-4-isoquinolin-5-yl-1,3-thiazol-2-yl]-2-pyridinyl]acetamide;N-[4-[5-(1H-imidazol-2-yl)-4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]-2-pyridinyl]acetamide
CID 159603809
4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[4-(3-amino-6-chloroisoquinolin-4-yl)imidazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[3-(3-amino-6-chloroisoquinolin-4-yl)pyrazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[4-(3-amino-6-chloroisoquinolin-4-yl)pyrazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[4-(3-amino-6-chloroisoquinolin-4-yl)triazol-1-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 160293279

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide (CID 158712723) is 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is CCN(CC)CC(O)CNC(=O)c1ccc(-c2ccc(-c3c(N)ncc4ccc(Cl)cc34)s2)cc1.CCN(CC)CC(O)CNC(=O)c1ccc(-c2cnc(-c3c(N)ncc4ccc(Cl)cc34)[nH]2)cc1.CCN(CC)CC(O)CNC(=O)c1ccc(-c2nnc(-c3c(N)ncc4ccc(Cl)cc34)o2)cc1.
What is the InChIKey of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
The InChIKey is IIXVEMQVLZEFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S.C26H29ClN6O2.C25H27ClN6O3/c1-3-32(4-2)16-21(33)15-31-27(34)18-7-5-17(6-8-18)23-11-12-24(35-23)25-22-13-20(28)10-9-19(22)14-30-26(25)29;1-3-33(4-2)15-20(34)13-31-26(35)17-7-5-16(6-8-17)22-14-30-25(32-22)23-21-11-19(27)10-9-18(21)12-29-24(23)28;1-3-32(4-2)14-19(33)13-29-23(34)15-5-7-16(8-6-15)24-30-31-25(35-24)21-20-11-18(26)10-9-17(20)12-28-22(21)27/h5-14,21,33H,3-4,15-16H2,1-2H3,(H2,29,30)(H,31,34);5-12,14,20,34H,3-4,13,15H2,1-2H3,(H2,28,29)(H,30,32)(H,31,35);5-12,19,33H,3-4,13-14H2,1-2H3,(H2,27,28)(H,29,34).
What are the key properties of 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide?
4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide has a molecular weight of 1497.07 g/mol, XLogP of 12.88, 27 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-6-chloroisoquinolin-4-yl)-1H-imidazol-5-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide;4-[5-(3-amino-6-chloroisoquinolin-4-yl)thiophen-2-yl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 158712723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).