4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene

C21H26N2O — CID 629504

IUPAC4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene
SMILESC=C1CC23CCCN4CCC5(c6cccc(OC)c6NC15CC2)C43
InChIInChI=1S/C21H26N2O/c1-14-13-19-7-4-11-23-12-10-20(18(19)23)15-5-3-6-16(24-2)17(15)22-21(14,20)9-8-19/h3,5-6,18,22H,1,4,7-13H2,2H3
InChIKeyCITJJQKIYWQFHL-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.71
Rot. Bonds1

About 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene

4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene (PubChem CID 629504) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene.

Molecular Properties

Compound Name4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene
PubChem CID629504
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene
SMILESC=C1CC23CCCN4CCC5(c6cccc(OC)c6NC15CC2)C43
InChIInChI=1S/C21H26N2O/c1-14-13-19-7-4-11-23-12-10-20(18(19)23)15-5-3-6-16(24-2)17(15)22-21(14,20)9-8-19/h3,5-6,18,22H,1,4,7-13H2,2H3
InChIKeyCITJJQKIYWQFHL-UHFFFAOYSA-N
XLogP3.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene?
The IUPAC name of 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene (CID 629504) is 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene.
What is the SMILES notation for 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene?
The canonical SMILES for 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene is C=C1CC23CCCN4CCC5(c6cccc(OC)c6NC15CC2)C43.
What is the InChIKey of 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene?
The InChIKey is CITJJQKIYWQFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-14-13-19-7-4-11-23-12-10-20(18(19)23)15-5-3-6-16(24-2)17(15)22-21(14,20)9-8-19/h3,5-6,18,22H,1,4,7-13H2,2H3.
What are the key properties of 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene?
4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene has a molecular weight of 322.45 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-18-methylidene-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene is sourced from PubChem (CID 629504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).