9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene

C21H24N2O3 — CID 3053663

IUPAC9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1)C13CCNC1Cc1cc(OC)c(OC)cc1C3N2
InChIInChI=1S/C21H24N2O3/c1-24-13-4-5-16-15(10-13)21-6-7-22-19(21)9-12-8-17(25-2)18(26-3)11-14(12)20(21)23-16/h4-5,8,10-11,19-20,22-23H,6-7,9H2,1-3H3
InChIKeyLEOZWLCVWWYEIO-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.04
Rot. Bonds3

About 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene

9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene (PubChem CID 3053663) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene.

Molecular Properties

Compound Name9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene
PubChem CID3053663
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1)C13CCNC1Cc1cc(OC)c(OC)cc1C3N2
InChIInChI=1S/C21H24N2O3/c1-24-13-4-5-16-15(10-13)21-6-7-22-19(21)9-12-8-17(25-2)18(26-3)11-14(12)20(21)23-16/h4-5,8,10-11,19-20,22-23H,6-7,9H2,1-3H3
InChIKeyLEOZWLCVWWYEIO-UHFFFAOYSA-N
XLogP3.04
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene?
The IUPAC name of 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene (CID 3053663) is 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene.
What is the SMILES notation for 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene?
The canonical SMILES for 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene is COc1ccc2c(c1)C13CCNC1Cc1cc(OC)c(OC)cc1C3N2.
What is the InChIKey of 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene?
The InChIKey is LEOZWLCVWWYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-24-13-4-5-16-15(10-13)21-6-7-22-19(21)9-12-8-17(25-2)18(26-3)11-14(12)20(21)23-16/h4-5,8,10-11,19-20,22-23H,6-7,9H2,1-3H3.
What are the key properties of 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene?
9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene has a molecular weight of 352.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,18-trimethoxy-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15(20),16,18-hexaene is sourced from PubChem (CID 3053663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).