2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate

C21H28N2O4 — CID 134786838

IUPAC2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate
SMILESC=CCN1C[C@H]2COc3ccccc3[C@H]2N(C(=O)OCC(C)C)CCC1=O
InChIInChI=1S/C21H28N2O4/c1-4-10-22-12-16-14-26-18-8-6-5-7-17(18)20(16)23(11-9-19(22)24)21(25)27-13-15(2)3/h4-8,15-16,20H,1,9-14H2,2-3H3/t16-,20-/m0/s1
InChIKeySBPWAJOXYIFTCJ-JXFKEZNVSA-N
MW372.47 g/mol
LogP3.25
Rot. Bonds4

About 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate

2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate (PubChem CID 134786838) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate
PubChem CID134786838
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate
SMILESC=CCN1C[C@H]2COc3ccccc3[C@H]2N(C(=O)OCC(C)C)CCC1=O
InChIInChI=1S/C21H28N2O4/c1-4-10-22-12-16-14-26-18-8-6-5-7-17(18)20(16)23(11-9-19(22)24)21(25)27-13-15(2)3/h4-8,15-16,20H,1,9-14H2,2-3H3/t16-,20-/m0/s1
InChIKeySBPWAJOXYIFTCJ-JXFKEZNVSA-N
XLogP3.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
The IUPAC name of 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate (CID 134786838) is 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate.
What is the SMILES notation for 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
The canonical SMILES for 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate is C=CCN1C[C@H]2COc3ccccc3[C@H]2N(C(=O)OCC(C)C)CCC1=O.
What is the InChIKey of 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
The InChIKey is SBPWAJOXYIFTCJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-4-10-22-12-16-14-26-18-8-6-5-7-17(18)20(16)23(11-9-19(22)24)21(25)27-13-15(2)3/h4-8,15-16,20H,1,9-14H2,2-3H3/t16-,20-/m0/s1.
What are the key properties of 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate?
2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (1S,10R)-13-oxo-12-prop-2-enyl-8-oxa-12,16-diazatricyclo[8.6.0.02,7]hexadeca-2,4,6-triene-16-carboxylate is sourced from PubChem (CID 134786838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).