N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide

C25H29N3O2 — CID 59383470

IUPACN-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide
SMILESCC(=O)NCCCCCCNC(=O)c1cc2ccccc2c(-c2ccccc2C)n1
InChIInChI=1S/C25H29N3O2/c1-18-11-5-7-13-21(18)24-22-14-8-6-12-20(22)17-23(28-24)25(30)27-16-10-4-3-9-15-26-19(2)29/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySZPOBZIIYYEFLS-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.64
Rot. Bonds9

About N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide

N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide (PubChem CID 59383470) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide
PubChem CID59383470
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide
SMILESCC(=O)NCCCCCCNC(=O)c1cc2ccccc2c(-c2ccccc2C)n1
InChIInChI=1S/C25H29N3O2/c1-18-11-5-7-13-21(18)24-22-14-8-6-12-20(22)17-23(28-24)25(30)27-16-10-4-3-9-15-26-19(2)29/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)
InChIKeySZPOBZIIYYEFLS-UHFFFAOYSA-N
XLogP4.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
CID 59672249
1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
N-(2-acetamidoethyl)cinnoline-3-carboxamide
CID 110705098
2-(2-methylphenyl)-N-undecylquinoline-4-carboxamide
CID 4162028
N-[11-(anthracene-9-carbonylamino)undecyl]anthracene-9-carboxamide
CID 137492006
N-(2-acetamidoethyl)-4-chloroquinoline-2-carboxamide
CID 63375771
N-(4-acetamidobutyl)-2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110417932
N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 15740682
6-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119219951
1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62171984
1-(ethylamino)-N-(3-methylsulfanylpropyl)isoquinoline-3-carboxamide
CID 63964008
1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide (CID 59383470) is N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide is CC(=O)NCCCCCCNC(=O)c1cc2ccccc2c(-c2ccccc2C)n1.
What is the InChIKey of N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide?
The InChIKey is SZPOBZIIYYEFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-18-11-5-7-13-21(18)24-22-14-8-6-12-20(22)17-23(28-24)25(30)27-16-10-4-3-9-15-26-19(2)29/h5-8,11-14,17H,3-4,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide?
N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamidohexyl)-1-(2-methylphenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 59383470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).