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

C24H25N3O4 — CID 59535498

IUPAC4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide
SMILESO=C(CCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C24H25N3O4/c28-21(26-31-16-17-7-2-1-3-8-17)12-5-13-25-24(30)23(29)20-15-27-14-6-10-18-9-4-11-19(20)22(18)27/h1-4,7-9,11,15H,5-6,10,12-14,16H2,(H,25,30)(H,26,28)
InChIKeyXWIDRNKUIHKNPP-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.91
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-phenylmethoxybutanamide

4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide (PubChem CID 59535498) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 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-phenylmethoxybutanamide.

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-phenylmethoxybutanamide
PubChem CID59535498
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide
SMILESO=C(CCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1
InChIInChI=1S/C24H25N3O4/c28-21(26-31-16-17-7-2-1-3-8-17)12-5-13-25-24(30)23(29)20-15-27-14-6-10-18-9-4-11-19(20)22(18)27/h1-4,7-9,11,15H,5-6,10,12-14,16H2,(H,25,30)(H,26,28)
InChIKeyXWIDRNKUIHKNPP-UHFFFAOYSA-N
XLogP2.91
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.91
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 4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide?
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-phenylmethoxybutanamide (CID 59535498) is 4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide.
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-phenylmethoxybutanamide?
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-phenylmethoxybutanamide is O=C(CCCNC(=O)C(=O)c1cn2c3c(cccc13)CCC2)NOCc1ccccc1.
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-phenylmethoxybutanamide?
The InChIKey is XWIDRNKUIHKNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-21(26-31-16-17-7-2-1-3-8-17)12-5-13-25-24(30)23(29)20-15-27-14-6-10-18-9-4-11-19(20)22(18)27/h1-4,7-9,11,15H,5-6,10,12-14,16H2,(H,25,30)(H,26,28).
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-phenylmethoxybutanamide?
4-[[2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-oxoacetyl]amino]-N-phenylmethoxybutanamide has a molecular weight of 419.48 g/mol, XLogP of 2.91, 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-phenylmethoxybutanamide is sourced from PubChem (CID 59535498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).