N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide

C44H44Cl2N6O3 — CID 158431735

IUPACN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
SMILESCOc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.Cc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H22ClN3O2.C22H22ClN3O/c1-28-19-4-2-3-16(14-19)22(27)25-18-8-11-26(12-9-18)21-20-6-5-17(23)13-15(20)7-10-24-21;1-15-3-2-4-17(13-15)22(27)25-19-8-11-26(12-9-19)21-20-6-5-18(23)14-16(20)7-10-24-21/h2-7,10,13-14,18H,8-9,11-12H2,1H3,(H,25,27);2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,25,27)
InChIKeyHBSWCYQSXYHHLH-UHFFFAOYSA-N
MW775.78 g/mol
LogP8.89
Rot. Bonds7

About N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide (PubChem CID 158431735) has the molecular formula C44H44Cl2N6O3 and a molecular weight of 775.78 g/mol. Its IUPAC name is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
PubChem CID158431735
Molecular FormulaC44H44Cl2N6O3
Molecular Weight775.78 g/mol
Exact Mass774.29
IUPAC NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
SMILESCOc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.Cc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C22H22ClN3O2.C22H22ClN3O/c1-28-19-4-2-3-16(14-19)22(27)25-18-8-11-26(12-9-18)21-20-6-5-17(23)13-15(20)7-10-24-21;1-15-3-2-4-17(13-15)22(27)25-19-8-11-26(12-9-19)21-20-6-5-18(23)14-16(20)7-10-24-21/h2-7,10,13-14,18H,8-9,11-12H2,1H3,(H,25,27);2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,25,27)
InChIKeyHBSWCYQSXYHHLH-UHFFFAOYSA-N
XLogP8.89
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.78
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-Isoquinolin-1-yl-piperazin-1-yl)-butyl]-3-methoxy-benzamide
CID 11133533
4-[4-(3-Chlorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)isoquinolin-1-amine
CID 15987832
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(4-methoxybenzyl)piperazin-1-yl]methanone
CID 58327787
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 58327856
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 58327912
3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}-N-(2-methoxybenzyl)-N-methylbenzamide
CID 58327936
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67091797
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 67091801
3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}-N-(4-methoxybenzyl)benzamide
CID 67091826
2-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 67091829
N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 67091830
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(4-methoxybenzyl)piperazin-1-yl]methanone
CID 67091858

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
The IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide (CID 158431735) is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide is COc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.Cc1cccc(C(=O)NC2CCN(c3nccc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
The InChIKey is HBSWCYQSXYHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2.C22H22ClN3O/c1-28-19-4-2-3-16(14-19)22(27)25-18-8-11-26(12-9-18)21-20-6-5-17(23)13-15(20)7-10-24-21;1-15-3-2-4-17(13-15)22(27)25-19-8-11-26(12-9-19)21-20-6-5-18(23)14-16(20)7-10-24-21/h2-7,10,13-14,18H,8-9,11-12H2,1H3,(H,25,27);2-7,10,13-14,19H,8-9,11-12H2,1H3,(H,25,27).
What are the key properties of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide?
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide has a molecular weight of 775.78 g/mol, XLogP of 8.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methoxybenzamide;N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide is sourced from PubChem (CID 158431735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).