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

C25H27N3O4 — CID 87472157

IUPAC4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide
SMILESCC(CCC(=O)NOCc1ccccc1)NC(=O)C(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C25H27N3O4/c1-17(12-13-22(29)27-32-16-18-7-3-2-4-8-18)26-25(31)24(30)21-15-28-14-6-10-19-9-5-11-20(21)23(19)28/h2-5,7-9,11,15,17H,6,10,12-14,16H2,1H3,(H,26,31)(H,27,29)
InChIKeyKSZIPNTZINRZCH-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.30
Rot. Bonds9

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

4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide (PubChem CID 87472157) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[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 Name4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide
PubChem CID87472157
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide
SMILESCC(CCC(=O)NOCc1ccccc1)NC(=O)C(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C25H27N3O4/c1-17(12-13-22(29)27-32-16-18-7-3-2-4-8-18)26-25(31)24(30)21-15-28-14-6-10-19-9-5-11-20(21)23(19)28/h2-5,7-9,11,15,17H,6,10,12-14,16H2,1H3,(H,26,31)(H,27,29)
InChIKeyKSZIPNTZINRZCH-UHFFFAOYSA-N
XLogP3.30
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
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': '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 4-[[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 4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide (CID 87472157) is 4-[[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 4-[[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 4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide is CC(CCC(=O)NOCc1ccccc1)NC(=O)C(=O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 4-[[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 KSZIPNTZINRZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17(12-13-22(29)27-32-16-18-7-3-2-4-8-18)26-25(31)24(30)21-15-28-14-6-10-19-9-5-11-20(21)23(19)28/h2-5,7-9,11,15,17H,6,10,12-14,16H2,1H3,(H,26,31)(H,27,29).
What are the key properties of 4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxypentanamide?
4-[[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, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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 87472157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).