4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide

C22H30N2O — CID 3603758

IUPAC4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide
SMILESCCCCCCC1CCC(C(=O)Nc2cc3ccccc3cn2)CC1
InChIInChI=1S/C22H30N2O/c1-2-3-4-5-8-17-11-13-18(14-12-17)22(25)24-21-15-19-9-6-7-10-20(19)16-23-21/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,23,24,25)
InChIKeyJIKBXVNUNQAVHT-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.95
Rot. Bonds7

About 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide

4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide (PubChem CID 3603758) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide
PubChem CID3603758
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide
SMILESCCCCCCC1CCC(C(=O)Nc2cc3ccccc3cn2)CC1
InChIInChI=1S/C22H30N2O/c1-2-3-4-5-8-17-11-13-18(14-12-17)22(25)24-21-15-19-9-6-7-10-20(19)16-23-21/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,23,24,25)
InChIKeyJIKBXVNUNQAVHT-UHFFFAOYSA-N
XLogP5.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-isoquinolin-3-yl-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166280089
N-(6-bromo-2-pyridinyl)-4-butylcyclohexane-1-carboxamide
CID 43520432
N-(1H-benzimidazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 110493118
4-butyl-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 20895152
4-butyl-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 19206890
N-(7-hydroxyisoquinolin-3-yl)cyclopropanecarboxamide
CID 67975011
4-butyl-N-(1-methylbenzimidazol-2-yl)cyclohexane-1-carboxamide
CID 3346804
N-(2-aminophenyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 91659324
N-(3-acetylphenyl)-4-butylcyclohexane-1-carboxamide
CID 19206974
(2R,4aR)-6-pentyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 54467544
4-butyl-N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 16867353
N-[4-[(4-butylcyclohexanecarbonyl)amino]-2,5-diethoxyphenyl]benzamide
CID 19207017

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide (CID 3603758) is 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide is CCCCCCC1CCC(C(=O)Nc2cc3ccccc3cn2)CC1.
What is the InChIKey of 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide?
The InChIKey is JIKBXVNUNQAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-2-3-4-5-8-17-11-13-18(14-12-17)22(25)24-21-15-19-9-6-7-10-20(19)16-23-21/h6-7,9-10,15-18H,2-5,8,11-14H2,1H3,(H,23,24,25).
What are the key properties of 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide?
4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide has a molecular weight of 338.50 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-isoquinolin-3-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 3603758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).