butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate

About butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate

butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate (PubChem CID 92878828) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate.

Molecular Properties

Compound Name	butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate
PubChem CID	92878828
Molecular Formula	C24H24N2O4
Molecular Weight	404.47 g/mol
Exact Mass	404.17
IUPAC Name	butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate
SMILES	CCCCOC(=O)c1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@H]3C)cc1
InChI	InChI=1S/C24H24N2O4/c1-3-4-12-30-24(29)16-8-10-18(11-9-16)25-23(28)20-14-26-15(2)13-17-6-5-7-19(21(17)26)22(20)27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKey	LVPDJYZXCAVSAF-OAHLLOKOSA-N
XLogP	4.33
TPSA	77.40 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate?

The IUPAC name of butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate (CID 92878828) is butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate?

The canonical SMILES for butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@H]3C)cc1.

What is the InChIKey of butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate?

The InChIKey is LVPDJYZXCAVSAF-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-3-4-12-30-24(29)16-8-10-18(11-9-16)25-23(28)20-14-26-15(2)13-17-6-5-7-19(21(17)26)22(20)27/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,28)/t15-/m1/s1.

What are the key properties of butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate?

butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate has a molecular weight of 404.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[(2R)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carbonyl]amino]benzoate is sourced from PubChem (CID 92878828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).