18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde

C20H17NO5 — CID 71592240

IUPAC18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde
SMILESCOc1cc2c3c(cc4cc5c(cc4c3c1OC)OCO5)N(C=O)CC2
InChIInChI=1S/C20H17NO5/c1-23-17-6-11-3-4-21(9-22)14-5-12-7-15-16(26-10-25-15)8-13(12)19(18(11)14)20(17)24-2/h5-9H,3-4,10H2,1-2H3
InChIKeyWDTKXSGDOGKYMY-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.26
Rot. Bonds3

About 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde

18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde (PubChem CID 71592240) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde.

Molecular Properties

Compound Name18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde
PubChem CID71592240
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde
SMILESCOc1cc2c3c(cc4cc5c(cc4c3c1OC)OCO5)N(C=O)CC2
InChIInChI=1S/C20H17NO5/c1-23-17-6-11-3-4-21(9-22)14-5-12-7-15-16(26-10-25-15)8-13(12)19(18(11)14)20(17)24-2/h5-9H,3-4,10H2,1-2H3
InChIKeyWDTKXSGDOGKYMY-UHFFFAOYSA-N
XLogP3.26
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde with MolForge

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Related Compounds

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Cepharadione A
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Thalictruberine
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CID 189060

Frequently Asked Questions

What is the IUPAC name of 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde?
The IUPAC name of 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde (CID 71592240) is 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde.
What is the SMILES notation for 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde?
The canonical SMILES for 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde is COc1cc2c3c(cc4cc5c(cc4c3c1OC)OCO5)N(C=O)CC2.
What is the InChIKey of 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde?
The InChIKey is WDTKXSGDOGKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-23-17-6-11-3-4-21(9-22)14-5-12-7-15-16(26-10-25-15)8-13(12)19(18(11)14)20(17)24-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde?
18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde has a molecular weight of 351.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1,3,8,10,12(20),16,18-heptaene-13-carbaldehyde is sourced from PubChem (CID 71592240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).