(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde

C20H22N2O2 — CID 12041235

IUPAC(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde
SMILESCC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1NC(=O)CC2
InChIInChI=1S/C20H22N2O2/c1-2-20-9-5-11-22-14(13-23)12-16(19(20)22)15-6-3-4-7-17(15)21-18(24)8-10-20/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,21,24)/t20-/m1/s1
InChIKeySPTWAVJFKXKKPY-HXUWFJFHSA-N
MW322.41 g/mol
LogP4.14
Rot. Bonds2

About (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde

(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde (PubChem CID 12041235) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde.

Molecular Properties

Compound Name(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde
PubChem CID12041235
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde
SMILESCC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1NC(=O)CC2
InChIInChI=1S/C20H22N2O2/c1-2-20-9-5-11-22-14(13-23)12-16(19(20)22)15-6-3-4-7-17(15)21-18(24)8-10-20/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,21,24)/t20-/m1/s1
InChIKeySPTWAVJFKXKKPY-HXUWFJFHSA-N
XLogP4.14
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
The IUPAC name of (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde (CID 12041235) is (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde.
What is the SMILES notation for (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
The canonical SMILES for (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde is CC[C@]12CCCn3c(C=O)cc(c31)-c1ccccc1NC(=O)CC2.
What is the InChIKey of (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
The InChIKey is SPTWAVJFKXKKPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-20-9-5-11-22-14(13-23)12-16(19(20)22)15-6-3-4-7-17(15)21-18(24)8-10-20/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,21,24)/t20-/m1/s1.
What are the key properties of (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde?
(12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde has a molecular weight of 322.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde is sourced from PubChem (CID 12041235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).