2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide

C16H29N3O2 — CID 11932062

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H29N3O2/c1-2-3-9-17-16(21)18-15(20)12-19-10-8-13-6-4-5-7-14(13)11-19/h13-14H,2-12H2,1H3,(H2,17,18,20,21)/t13-,14+/m0/s1
InChIKeyNOJZRVBAIIZILE-UONOGXRCSA-N
MW295.43 g/mol
LogP2.12
Rot. Bonds5

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide (PubChem CID 11932062) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide
PubChem CID11932062
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide
SMILESCCCCNC(=O)NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H29N3O2/c1-2-3-9-17-16(21)18-15(20)12-19-10-8-13-6-4-5-7-14(13)11-19/h13-14H,2-12H2,1H3,(H2,17,18,20,21)/t13-,14+/m0/s1
InChIKeyNOJZRVBAIIZILE-UONOGXRCSA-N
XLogP2.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.12
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 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide (CID 11932062) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide?
The InChIKey is NOJZRVBAIIZILE-UONOGXRCSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-2-3-9-17-16(21)18-15(20)12-19-10-8-13-6-4-5-7-14(13)11-19/h13-14H,2-12H2,1H3,(H2,17,18,20,21)/t13-,14+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide has a molecular weight of 295.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 11932062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).