4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde

C17H17NO2 — CID 21053811

IUPAC4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde
SMILESO=Cc1cc2cc3c4c(c2cc1O)CCCN4CCC3
InChIInChI=1S/C17H17NO2/c19-10-13-8-12-7-11-3-1-5-18-6-2-4-14(17(11)18)15(12)9-16(13)20/h7-10,20H,1-6H2
InChIKeyKIIVJNABEOOBDB-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.06
Rot. Bonds1

About 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde

4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde (PubChem CID 21053811) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde
PubChem CID21053811
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde
SMILESO=Cc1cc2cc3c4c(c2cc1O)CCCN4CCC3
InChIInChI=1S/C17H17NO2/c19-10-13-8-12-7-11-3-1-5-18-6-2-4-14(17(11)18)15(12)9-16(13)20/h7-10,20H,1-6H2
InChIKeyKIIVJNABEOOBDB-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde?
The IUPAC name of 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde (CID 21053811) is 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde.
What is the SMILES notation for 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde?
The canonical SMILES for 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde is O=Cc1cc2cc3c4c(c2cc1O)CCCN4CCC3.
What is the InChIKey of 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde?
The InChIKey is KIIVJNABEOOBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c19-10-13-8-12-7-11-3-1-5-18-6-2-4-14(17(11)18)15(12)9-16(13)20/h7-10,20H,1-6H2.
What are the key properties of 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde?
4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde has a molecular weight of 267.33 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17)-pentaene-5-carbaldehyde is sourced from PubChem (CID 21053811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).