4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene

C22H17NO — CID 146408805

IUPAC4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene
SMILESCOc1ccc2c3ccccc3c3c(ccc4c3ccn4C)c2c1
InChIInChI=1S/C22H17NO/c1-23-12-11-19-21(23)10-9-18-20-13-14(24-2)7-8-16(20)15-5-3-4-6-17(15)22(18)19/h3-13H,1-2H3
InChIKeyMRBNOCCPVGGDDO-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.65
Rot. Bonds1

About 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene

4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene (PubChem CID 146408805) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene.

Molecular Properties

Compound Name4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene
PubChem CID146408805
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene
SMILESCOc1ccc2c3ccccc3c3c(ccc4c3ccn4C)c2c1
InChIInChI=1S/C22H17NO/c1-23-12-11-19-21(23)10-9-18-20-13-14(24-2)7-8-16(20)15-5-3-4-6-17(15)22(18)19/h3-13H,1-2H3
InChIKeyMRBNOCCPVGGDDO-UHFFFAOYSA-N
XLogP5.65
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene 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 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene?
The IUPAC name of 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene (CID 146408805) is 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene.
What is the SMILES notation for 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene?
The canonical SMILES for 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene is COc1ccc2c3ccccc3c3c(ccc4c3ccn4C)c2c1.
What is the InChIKey of 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene?
The InChIKey is MRBNOCCPVGGDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO/c1-23-12-11-19-21(23)10-9-18-20-13-14(24-2)7-8-16(20)15-5-3-4-6-17(15)22(18)19/h3-13H,1-2H3.
What are the key properties of 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene?
4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene has a molecular weight of 311.38 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-18-methyl-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2(7),3,5,8,10,12,15(19),16,20-decaene is sourced from PubChem (CID 146408805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).