11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde

C17H18N4O2 — CID 101410731

IUPAC11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde
SMILESC=C(OCC)c1ccnc2c1N(C)c1c(C=O)ccnc1N2C
InChIInChI=1S/C17H18N4O2/c1-5-23-11(2)13-7-9-19-17-15(13)20(3)14-12(10-22)6-8-18-16(14)21(17)4/h6-10H,2,5H2,1,3-4H3
InChIKeySSEUBEAKODWAMS-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.15
Rot. Bonds4

About 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde

11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde (PubChem CID 101410731) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde.

Molecular Properties

Compound Name11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde
PubChem CID101410731
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde
SMILESC=C(OCC)c1ccnc2c1N(C)c1c(C=O)ccnc1N2C
InChIInChI=1S/C17H18N4O2/c1-5-23-11(2)13-7-9-19-17-15(13)20(3)14-12(10-22)6-8-18-16(14)21(17)4/h6-10H,2,5H2,1,3-4H3
InChIKeySSEUBEAKODWAMS-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde?
The IUPAC name of 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde (CID 101410731) is 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde.
What is the SMILES notation for 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde?
The canonical SMILES for 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde is C=C(OCC)c1ccnc2c1N(C)c1c(C=O)ccnc1N2C.
What is the InChIKey of 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde?
The InChIKey is SSEUBEAKODWAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-5-23-11(2)13-7-9-19-17-15(13)20(3)14-12(10-22)6-8-18-16(14)21(17)4/h6-10H,2,5H2,1,3-4H3.
What are the key properties of 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde?
11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde has a molecular weight of 310.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-ethoxyethenyl)-2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-7-carbaldehyde is sourced from PubChem (CID 101410731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).