N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H43N3O2 — CID 10225344

IUPACN-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)CCCC1CCCCC1
InChIInChI=1S/C27H43N3O2/c28-18-9-2-1-3-10-19-29-27(32)25-20-23-15-7-8-16-24(23)21-30(25)26(31)17-11-14-22-12-5-4-6-13-22/h7-8,15-16,22,25H,1-6,9-14,17-21,28H2,(H,29,32)
InChIKeyOPHPWHDMHWQILX-UHFFFAOYSA-N
MW441.66 g/mol
LogP4.72
Rot. Bonds12

About N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10225344) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10225344
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC NameN-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)CCCC1CCCCC1
InChIInChI=1S/C27H43N3O2/c28-18-9-2-1-3-10-19-29-27(32)25-20-23-15-7-8-16-24(23)21-30(25)26(31)17-11-14-22-12-5-4-6-13-22/h7-8,15-16,22,25H,1-6,9-14,17-21,28H2,(H,29,32)
InChIKeyOPHPWHDMHWQILX-UHFFFAOYSA-N
XLogP4.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.72
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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Frequently Asked Questions

What is the IUPAC name of N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10225344) is N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)CCCC1CCCCC1.
What is the InChIKey of N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OPHPWHDMHWQILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2/c28-18-9-2-1-3-10-19-29-27(32)25-20-23-15-7-8-16-24(23)21-30(25)26(31)17-11-14-22-12-5-4-6-13-22/h7-8,15-16,22,25H,1-6,9-14,17-21,28H2,(H,29,32).
What are the key properties of N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 441.66 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10225344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).