2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde

C23H13NO2 — CID 15440148

IUPAC2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde
SMILESO=Cc1ccc2ccc3cc4ccc5ccc(C=O)cc5c4nc3c2c1
InChIInChI=1S/C23H13NO2/c25-12-14-1-3-16-5-7-18-11-19-8-6-17-4-2-15(13-26)10-21(17)23(19)24-22(18)20(16)9-14/h1-13H
InChIKeyXMHLBJHUEGBDOL-UHFFFAOYSA-N
MW335.36 g/mol
LogP5.32
Rot. Bonds2

About 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde

2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde (PubChem CID 15440148) has the molecular formula C23H13NO2 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde.

Molecular Properties

Compound Name2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde
PubChem CID15440148
Molecular FormulaC23H13NO2
Molecular Weight335.36 g/mol
Exact Mass335.09
IUPAC Name2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde
SMILESO=Cc1ccc2ccc3cc4ccc5ccc(C=O)cc5c4nc3c2c1
InChIInChI=1S/C23H13NO2/c25-12-14-1-3-16-5-7-18-11-19-8-6-17-4-2-15(13-26)10-21(17)23(19)24-22(18)20(16)9-14/h1-13H
InChIKeyXMHLBJHUEGBDOL-UHFFFAOYSA-N
XLogP5.32
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde?
The IUPAC name of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde (CID 15440148) is 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde.
What is the SMILES notation for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde?
The canonical SMILES for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde is O=Cc1ccc2ccc3cc4ccc5ccc(C=O)cc5c4nc3c2c1.
What is the InChIKey of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde?
The InChIKey is XMHLBJHUEGBDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO2/c25-12-14-1-3-16-5-7-18-11-19-8-6-17-4-2-15(13-26)10-21(17)23(19)24-22(18)20(16)9-14/h1-13H.
What are the key properties of 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde?
2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde has a molecular weight of 335.36 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaene-6,20-dicarbaldehyde is sourced from PubChem (CID 15440148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).