13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene

C20H19NO4 — CID 88773450

IUPAC13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene
SMILESCOC1c2cccc3c2c(cc2cc4c(cc23)OCO4)C(OC)N1C
InChIInChI=1S/C20H19NO4/c1-21-19(22-2)13-6-4-5-12-14-9-17-16(24-10-25-17)8-11(14)7-15(18(12)13)20(21)23-3/h4-9,19-20H,10H2,1-3H3
InChIKeyVNNJTNIIBGQTGX-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.96
Rot. Bonds2

About 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene

13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene (PubChem CID 88773450) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene.

Molecular Properties

Compound Name13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene
PubChem CID88773450
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene
SMILESCOC1c2cccc3c2c(cc2cc4c(cc23)OCO4)C(OC)N1C
InChIInChI=1S/C20H19NO4/c1-21-19(22-2)13-6-4-5-12-14-9-17-16(24-10-25-17)8-11(14)7-15(18(12)13)20(21)23-3/h4-9,19-20H,10H2,1-3H3
InChIKeyVNNJTNIIBGQTGX-UHFFFAOYSA-N
XLogP3.96
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene?
The IUPAC name of 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene (CID 88773450) is 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene.
What is the SMILES notation for 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene?
The canonical SMILES for 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene is COC1c2cccc3c2c(cc2cc4c(cc23)OCO4)C(OC)N1C.
What is the InChIKey of 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene?
The InChIKey is VNNJTNIIBGQTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-21-19(22-2)13-6-4-5-12-14-9-17-16(24-10-25-17)8-11(14)7-15(18(12)13)20(21)23-3/h4-9,19-20H,10H2,1-3H3.
What are the key properties of 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene?
13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene has a molecular weight of 337.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-dimethoxy-14-methyl-5,7-dioxa-14-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene is sourced from PubChem (CID 88773450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).