1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde

C19H16N2O — CID 57398127

IUPAC1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde
SMILESO=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2
InChIInChI=1S/C19H16N2O/c22-12-13-11-20-9-3-4-10-21-17-6-2-1-5-15(17)16-8-7-14(13)18(20)19(16)21/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyWLPJPVKABBJIAP-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.36
Rot. Bonds1

About 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde

1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde (PubChem CID 57398127) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde.

Molecular Properties

Compound Name1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde
PubChem CID57398127
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde
SMILESO=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2
InChIInChI=1S/C19H16N2O/c22-12-13-11-20-9-3-4-10-21-17-6-2-1-5-15(17)16-8-7-14(13)18(20)19(16)21/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyWLPJPVKABBJIAP-UHFFFAOYSA-N
XLogP4.36
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde?
The IUPAC name of 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde (CID 57398127) is 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde.
What is the SMILES notation for 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde?
The canonical SMILES for 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde is O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2.
What is the InChIKey of 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde?
The InChIKey is WLPJPVKABBJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c22-12-13-11-20-9-3-4-10-21-17-6-2-1-5-15(17)16-8-7-14(13)18(20)19(16)21/h1-2,5-8,11-12H,3-4,9-10H2.
What are the key properties of 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde?
1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde has a molecular weight of 288.35 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,14-diazapentacyclo[9.7.2.02,7.08,19.014,20]icosa-2,4,6,8(19),9,11(20),12-heptaene-12-carbaldehyde is sourced from PubChem (CID 57398127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).