N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide

C26H22Cl2N2O — CID 69377803

IUPACN-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide
SMILESCC(c1ccc(Cl)cc1)C(CNC(=O)c1cccc2ccncc12)c1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2N2O/c1-17(18-5-9-21(27)10-6-18)24(20-7-11-22(28)12-8-20)16-30-26(31)23-4-2-3-19-13-14-29-15-25(19)23/h2-15,17,24H,16H2,1H3,(H,30,31)
InChIKeyPLVBFEIIRLVIRF-UHFFFAOYSA-N
MW449.38 g/mol
LogP6.86
Rot. Bonds6

About N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide

N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide (PubChem CID 69377803) has the molecular formula C26H22Cl2N2O and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide
PubChem CID69377803
Molecular FormulaC26H22Cl2N2O
Molecular Weight449.38 g/mol
Exact Mass448.11
IUPAC NameN-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide
SMILESCC(c1ccc(Cl)cc1)C(CNC(=O)c1cccc2ccncc12)c1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2N2O/c1-17(18-5-9-21(27)10-6-18)24(20-7-11-22(28)12-8-20)16-30-26(31)23-4-2-3-19-13-14-29-15-25(19)23/h2-15,17,24H,16H2,1H3,(H,30,31)
InChIKeyPLVBFEIIRLVIRF-UHFFFAOYSA-N
XLogP6.86
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-cyclopropyl-2-[(2,5-dichlorobenzoyl)-methylamino]ethyl]isoquinoline-8-carboxamide
CID 167829707
(4-chlorophenyl)-isoquinolin-8-ylmethanol
CID 103139329
2,2-difluoro-1-isoquinolin-8-ylethanone
CID 103143371
[2-(isoquinoline-5-carbonylamino)-1-phenylethyl]carbamic acid
CID 123919878
N-[2,3-bis(4-chlorophenyl)butyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 69145430
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-indazole-7-carboxamide
CID 110885725
isoquinoline-8-carboxylate
CID 86306452
(2-bromo-4-chlorophenyl)-isoquinolin-8-ylmethanone
CID 107996871
N-(2,3-dimethylphenyl)isoquinoline-8-carboxamide
CID 110857655
N-[2,3-bis(4-chlorophenyl)butyl]-1-methylpiperidine-2-carboxamide
CID 69352127
3-amino-1-isoquinolin-8-ylpropan-1-one
CID 103132952
3-chloro-N-[(2S)-2-hydroxypropyl]pyridine-4-carboxamide
CID 83030867

Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide?
The IUPAC name of N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide (CID 69377803) is N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide.
What is the SMILES notation for N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide?
The canonical SMILES for N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide is CC(c1ccc(Cl)cc1)C(CNC(=O)c1cccc2ccncc12)c1ccc(Cl)cc1.
What is the InChIKey of N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide?
The InChIKey is PLVBFEIIRLVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O/c1-17(18-5-9-21(27)10-6-18)24(20-7-11-22(28)12-8-20)16-30-26(31)23-4-2-3-19-13-14-29-15-25(19)23/h2-15,17,24H,16H2,1H3,(H,30,31).
What are the key properties of N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide?
N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(4-chlorophenyl)butyl]isoquinoline-8-carboxamide is sourced from PubChem (CID 69377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).