2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide

C23H30N2O2 — CID 123431252

IUPAC2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide
SMILESCCC(CNC(=O)c1cc2c(cc1C)=C=CN(CC1CC=CCC1)C=2)OC
InChIInChI=1S/C23H30N2O2/c1-4-21(27-3)14-24-23(26)22-13-20-16-25(11-10-19(20)12-17(22)2)15-18-8-6-5-7-9-18/h5-6,11-13,16,18,21H,4,7-9,14-15H2,1-3H3,(H,24,26)
InChIKeyJPDZIASTBPTCMC-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.45
Rot. Bonds7

About 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide

2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide (PubChem CID 123431252) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide
PubChem CID123431252
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide
SMILESCCC(CNC(=O)c1cc2c(cc1C)=C=CN(CC1CC=CCC1)C=2)OC
InChIInChI=1S/C23H30N2O2/c1-4-21(27-3)14-24-23(26)22-13-20-16-25(11-10-19(20)12-17(22)2)15-18-8-6-5-7-9-18/h5-6,11-13,16,18,21H,4,7-9,14-15H2,1-3H3,(H,24,26)
InChIKeyJPDZIASTBPTCMC-UHFFFAOYSA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide?
The IUPAC name of 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide (CID 123431252) is 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide.
What is the SMILES notation for 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide?
The canonical SMILES for 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide is CCC(CNC(=O)c1cc2c(cc1C)=C=CN(CC1CC=CCC1)C=2)OC.
What is the InChIKey of 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide?
The InChIKey is JPDZIASTBPTCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-4-21(27-3)14-24-23(26)22-13-20-16-25(11-10-19(20)12-17(22)2)15-18-8-6-5-7-9-18/h5-6,11-13,16,18,21H,4,7-9,14-15H2,1-3H3,(H,24,26).
What are the key properties of 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide?
2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohex-3-en-1-ylmethyl)-N-(2-methoxybutyl)-6-methylisoquinoline-7-carboxamide is sourced from PubChem (CID 123431252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).