5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide

C25H27N3O4 — CID 59535510

IUPAC5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide
SMILESO=C(CCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C25H27N3O4/c29-22(27-32-17-18-8-2-1-3-9-18)13-4-5-14-26-25(31)24(30)21-16-28-15-7-11-19-10-6-12-20(21)23(19)28/h1-3,6,8-10,12,16H,4-5,7,11,13-15,17H2,(H,26,31)(H,27,29)
InChIKeyDAALTXXYCNKGBP-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.30
Rot. Bonds10

About 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide

5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide (PubChem CID 59535510) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide.

Molecular Properties

Compound Name5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide
PubChem CID59535510
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide
SMILESO=C(CCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C25H27N3O4/c29-22(27-32-17-18-8-2-1-3-9-18)13-4-5-14-26-25(31)24(30)21-16-28-15-7-11-19-10-6-12-20(21)23(19)28/h1-3,6,8-10,12,16H,4-5,7,11,13-15,17H2,(H,26,31)(H,27,29)
InChIKeyDAALTXXYCNKGBP-UHFFFAOYSA-N
XLogP3.30
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide?
The IUPAC name of 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide (CID 59535510) is 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide.
What is the SMILES notation for 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide?
The canonical SMILES for 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide is O=C(CCCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.
What is the InChIKey of 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide?
The InChIKey is DAALTXXYCNKGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-22(27-32-17-18-8-2-1-3-9-18)13-4-5-14-26-25(31)24(30)21-16-28-15-7-11-19-10-6-12-20(21)23(19)28/h1-3,6,8-10,12,16H,4-5,7,11,13-15,17H2,(H,26,31)(H,27,29).
What are the key properties of 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide?
5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide has a molecular weight of 433.51 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide is sourced from PubChem (CID 59535510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).