N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide

C23H21Cl2N3O2 — CID 167829707

IUPACN-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide
SMILESCN(C(=O)c1cc(Cl)ccc1Cl)C(CNC(=O)c1cccc2ccncc12)C1CC1
InChIInChI=1S/C23H21Cl2N3O2/c1-28(23(30)18-11-16(24)7-8-20(18)25)21(15-5-6-15)13-27-22(29)17-4-2-3-14-9-10-26-12-19(14)17/h2-4,7-12,15,21H,5-6,13H2,1H3,(H,27,29)
InChIKeyJUZMFPCXOKPVEZ-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.82
Rot. Bonds6

About N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide

N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide (PubChem CID 167829707) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide
PubChem CID167829707
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC NameN-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide
SMILESCN(C(=O)c1cc(Cl)ccc1Cl)C(CNC(=O)c1cccc2ccncc12)C1CC1
InChIInChI=1S/C23H21Cl2N3O2/c1-28(23(30)18-11-16(24)7-8-20(18)25)21(15-5-6-15)13-27-22(29)17-4-2-3-14-9-10-26-12-19(14)17/h2-4,7-12,15,21H,5-6,13H2,1H3,(H,27,29)
InChIKeyJUZMFPCXOKPVEZ-UHFFFAOYSA-N
XLogP4.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide
CID 69377803
5-chloro-N-(2-cyclopropylpropyl)-2-hydroxybenzamide
CID 115591206
N-(2-amino-1-cyclopropylethyl)-5-chloro-2-iodo-N-methylbenzamide
CID 114030464
(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone
CID 107996871
2-bromo-5-chloro-N-isoquinolin-8-ylbenzamide
CID 103747527
(5-bromo-2-chlorophenyl)-isoquinolin-8-ylmethanone
CID 103133962
4-chloro-2-isoquinolin-8-ylbenzoic acid
CID 107989947
isoquinoline-8-carboxylate
CID 86306452
N-[2-(1-benzofuran-4-carbonylamino)-1-cyclopropylethyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 25188684
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874
N-(2-amino-1-cyclopropylethyl)-2-chloro-N-methyl-5-methylsulfanylbenzamide
CID 116651955
N-[(1R)-1-cyclopropylethyl]-7-fluoroisoquinoline-8-carboxamide
CID 138058275

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide?
The IUPAC name of N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide (CID 167829707) is N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide is CN(C(=O)c1cc(Cl)ccc1Cl)C(CNC(=O)c1cccc2ccncc12)C1CC1.
What is the InChIKey of N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide?
The InChIKey is JUZMFPCXOKPVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c1-28(23(30)18-11-16(24)7-8-20(18)25)21(15-5-6-15)13-27-22(29)17-4-2-3-14-9-10-26-12-19(14)17/h2-4,7-12,15,21H,5-6,13H2,1H3,(H,27,29).
What are the key properties of N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide?
N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide has a molecular weight of 442.35 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide is sourced from PubChem (CID 167829707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).