N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide

C23H22Cl2N2O — CID 56682539

IUPACN-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCCC1)c1ccc2cnccc2c1
InChIInChI=1S/C23H22Cl2N2O/c24-20-9-8-17(13-21(20)25)22(15-4-2-1-3-5-15)27-23(28)18-6-7-19-14-26-11-10-16(19)12-18/h6-15,22H,1-5H2,(H,27,28)
InChIKeyICGQHMCGZOGFPK-UHFFFAOYSA-N
MW413.35 g/mol
LogP6.59
Rot. Bonds4

About N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide

N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide (PubChem CID 56682539) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
PubChem CID56682539
Molecular FormulaC23H22Cl2N2O
Molecular Weight413.35 g/mol
Exact Mass412.11
IUPAC NameN-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCCC1)c1ccc2cnccc2c1
InChIInChI=1S/C23H22Cl2N2O/c24-20-9-8-17(13-21(20)25)22(15-4-2-1-3-5-15)27-23(28)18-6-7-19-14-26-11-10-16(19)12-18/h6-15,22H,1-5H2,(H,27,28)
InChIKeyICGQHMCGZOGFPK-UHFFFAOYSA-N
XLogP6.59
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 164615202
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethenylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 11386642
Quinoline-8-carboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 11540776
3,4-Diphenyl-N-[4-(3-pyridinyl)butyl]benzamide
CID 14570090
Naphthalene-1-carboxylic acid {(S)-2-(4-chloro-phenyl)-1-[(S)-1-(pyridin-3-ylcarbamoyl)-ethylcarbamoyl]-ethyl}-amide
CID 44281668
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-8-ylmethanone
CID 44389677
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389688
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 44389721
N-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[1-(quinoline-6-carbonyl)piperidin-4-yl]piperidin-3-yl]acetamide
CID 44389722
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 44389737
[4-[4-[(3,4-Dichlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-quinolin-4-ylmethanone
CID 44389752

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide (CID 56682539) is N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide is O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCCCC1)c1ccc2cnccc2c1.
What is the InChIKey of N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
The InChIKey is ICGQHMCGZOGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O/c24-20-9-8-17(13-21(20)25)22(15-4-2-1-3-5-15)27-23(28)18-6-7-19-14-26-11-10-16(19)12-18/h6-15,22H,1-5H2,(H,27,28).
What are the key properties of N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide?
N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide has a molecular weight of 413.35 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl-(3,4-dichlorophenyl)methyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 56682539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).