2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C17H25N3O2 — CID 119689882

IUPAC2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCCCCC(=O)N1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C17H25N3O2/c18-10-6-2-1-3-9-16(21)20-12-14-8-5-4-7-13(14)11-15(20)17(19)22/h4-5,7-8,15H,1-3,6,9-12,18H2,(H2,19,22)
InChIKeyMDIPFEJUMIKFQW-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.33
Rot. Bonds7

About 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 119689882) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID119689882
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNCCCCCCC(=O)N1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C17H25N3O2/c18-10-6-2-1-3-9-16(21)20-12-14-8-5-4-7-13(14)11-15(20)17(19)22/h4-5,7-8,15H,1-3,6,9-12,18H2,(H2,19,22)
InChIKeyMDIPFEJUMIKFQW-UHFFFAOYSA-N
XLogP1.33
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.33
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

(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
N-(7-aminoheptyl)-2-(4-cyclohexylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10225344
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
2-[3-(oxazinan-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 46987068
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
(3R)-2-(2-pyridin-4-ylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868095
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
(3R)-2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61156739

Frequently Asked Questions

What is the IUPAC name of 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 119689882) is 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCCCCCCC(=O)N1Cc2ccccc2CC1C(N)=O.
What is the InChIKey of 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MDIPFEJUMIKFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c18-10-6-2-1-3-9-16(21)20-12-14-8-5-4-7-13(14)11-15(20)17(19)22/h4-5,7-8,15H,1-3,6,9-12,18H2,(H2,19,22).
What are the key properties of 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 119689882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).