benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

About benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (PubChem CID 89458359) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

Compound Name	benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
PubChem CID	89458359
Molecular Formula	C25H27NO2
Molecular Weight	373.50 g/mol
Exact Mass	373.20
IUPAC Name	benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
SMILES	C=C1CCC2[C@H]3Cc4ccccc4[C@@]2(CCN3C(=O)OCc2ccccc2)C1
InChI	InChI=1S/C25H27NO2/c1-18-11-12-22-23-15-20-9-5-6-10-21(20)25(22,16-18)13-14-26(23)24(27)28-17-19-7-3-2-4-8-19/h2-10,22-23H,1,11-17H2/t22?,23-,25-/m1/s1
InChIKey	VJPMNUMDSITPOC-VCGBWKKMSA-N
XLogP	5.25
TPSA	29.54 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	2
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The IUPAC name of benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (CID 89458359) is benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

What is the SMILES notation for benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The canonical SMILES for benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is C=C1CCC2[C@H]3Cc4ccccc4[C@@]2(CCN3C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

The InChIKey is VJPMNUMDSITPOC-VCGBWKKMSA-N. The full InChI is InChI=1S/C25H27NO2/c1-18-11-12-22-23-15-20-9-5-6-10-21(20)25(22,16-18)13-14-26(23)24(27)28-17-19-7-3-2-4-8-19/h2-10,22-23H,1,11-17H2/t22?,23-,25-/m1/s1.

What are the key properties of benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?

benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 89458359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).