2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide

C26H40N2O2 — CID 19027898

IUPAC2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide
SMILESCCCCCCCC(CCCCCCC)C(=O)Nc1c(OC)ccc2cnccc12
InChIInChI=1S/C26H40N2O2/c1-4-6-8-10-12-14-21(15-13-11-9-7-5-2)26(29)28-25-23-18-19-27-20-22(23)16-17-24(25)30-3/h16-21H,4-15H2,1-3H3,(H,28,29)
InChIKeyHCUVMRLNSUVGRM-UHFFFAOYSA-N
MW412.62 g/mol
LogP7.52
Rot. Bonds15

About 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide

2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide (PubChem CID 19027898) has the molecular formula C26H40N2O2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide.

Molecular Properties

Compound Name2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide
PubChem CID19027898
Molecular FormulaC26H40N2O2
Molecular Weight412.62 g/mol
Exact Mass412.31
IUPAC Name2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide
SMILESCCCCCCCC(CCCCCCC)C(=O)Nc1c(OC)ccc2cnccc12
InChIInChI=1S/C26H40N2O2/c1-4-6-8-10-12-14-21(15-13-11-9-7-5-2)26(29)28-25-23-18-19-27-20-22(23)16-17-24(25)30-3/h16-21H,4-15H2,1-3H3,(H,28,29)
InChIKeyHCUVMRLNSUVGRM-UHFFFAOYSA-N
XLogP7.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide?
The IUPAC name of 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide (CID 19027898) is 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide.
What is the SMILES notation for 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide?
The canonical SMILES for 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide is CCCCCCCC(CCCCCCC)C(=O)Nc1c(OC)ccc2cnccc12.
What is the InChIKey of 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide?
The InChIKey is HCUVMRLNSUVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-4-6-8-10-12-14-21(15-13-11-9-7-5-2)26(29)28-25-23-18-19-27-20-22(23)16-17-24(25)30-3/h16-21H,4-15H2,1-3H3,(H,28,29).
What are the key properties of 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide?
2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide has a molecular weight of 412.62 g/mol, XLogP of 7.52, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide is sourced from PubChem (CID 19027898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).