3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal

C16H18N2O — CID 117389342

IUPAC3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal
SMILESO=CCCc1ccc2[nH]c3c(c2c1)C1CCN3CC1
InChIInChI=1S/C16H18N2O/c19-9-1-2-11-3-4-14-13(10-11)15-12-5-7-18(8-6-12)16(15)17-14/h3-4,9-10,12,17H,1-2,5-8H2
InChIKeyYLWFVFZCNRHJPA-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.00
Rot. Bonds3

About 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal

3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal (PubChem CID 117389342) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal.

Molecular Properties

Compound Name3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal
PubChem CID117389342
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal
SMILESO=CCCc1ccc2[nH]c3c(c2c1)C1CCN3CC1
InChIInChI=1S/C16H18N2O/c19-9-1-2-11-3-4-14-13(10-11)15-12-5-7-18(8-6-12)16(15)17-14/h3-4,9-10,12,17H,1-2,5-8H2
InChIKeyYLWFVFZCNRHJPA-UHFFFAOYSA-N
XLogP3.00
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal?
The IUPAC name of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal (CID 117389342) is 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal.
What is the SMILES notation for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal?
The canonical SMILES for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal is O=CCCc1ccc2[nH]c3c(c2c1)C1CCN3CC1.
What is the InChIKey of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal?
The InChIKey is YLWFVFZCNRHJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c19-9-1-2-11-3-4-14-13(10-11)15-12-5-7-18(8-6-12)16(15)17-14/h3-4,9-10,12,17H,1-2,5-8H2.
What are the key properties of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal?
3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal has a molecular weight of 254.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)propanal is sourced from PubChem (CID 117389342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).