5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C22H17NO — CID 134951782

IUPAC5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n1c3ccccc3cc21
InChIInChI=1S/C22H17NO/c1-14-7-10-21-19(11-14)18-13-16(24-2)8-9-17(18)22-12-15-5-3-4-6-20(15)23(21)22/h3-13H,1-2H3
InChIKeyURSJYARKOSADLV-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.72
Rot. Bonds1

About 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 134951782) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID134951782
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESCOc1ccc2c(c1)c1cc(C)ccc1n1c3ccccc3cc21
InChIInChI=1S/C22H17NO/c1-14-7-10-21-19(11-14)18-13-16(24-2)8-9-17(18)22-12-15-5-3-4-6-20(15)23(21)22/h3-13H,1-2H3
InChIKeyURSJYARKOSADLV-UHFFFAOYSA-N
XLogP5.72
TPSA13.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene with MolForge

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Related Compounds

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CID 59221908
7,20-bis(4-methoxyphenyl)-10,17-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(24),2,4(9),5,7,11,13,15,18(23),19,21-undecaene
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ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 134951782) is 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is COc1ccc2c(c1)c1cc(C)ccc1n1c3ccccc3cc21.
What is the InChIKey of 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is URSJYARKOSADLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO/c1-14-7-10-21-19(11-14)18-13-16(24-2)8-9-17(18)22-12-15-5-3-4-6-20(15)23(21)22/h3-13H,1-2H3.
What are the key properties of 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 311.38 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-10-methyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 134951782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).