spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one

C22H26N2O — CID 816863

IUPACspiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one
SMILESO=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C22H26N2O/c25-21-19-20(23-18-11-3-1-8-14-24(18)21)17-10-5-4-9-16(17)15-22(19)12-6-2-7-13-22/h4-5,9-10H,1-3,6-8,11-15H2
InChIKeyDTKMVWZKEUHMRJ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.39
Rot. Bonds

About spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one

spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one (PubChem CID 816863) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one.

Molecular Properties

Compound Namespiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one
PubChem CID816863
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Namespiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one
SMILESO=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C22H26N2O/c25-21-19-20(23-18-11-3-1-8-14-24(18)21)17-10-5-4-9-16(17)15-22(19)12-6-2-7-13-22/h4-5,9-10H,1-3,6-8,11-15H2
InChIKeyDTKMVWZKEUHMRJ-UHFFFAOYSA-N
XLogP4.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one?
The IUPAC name of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one (CID 816863) is spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one.
What is the SMILES notation for spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one?
The canonical SMILES for spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one is O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCCC1.
What is the InChIKey of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one?
The InChIKey is DTKMVWZKEUHMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c25-21-19-20(23-18-11-3-1-8-14-24(18)21)17-10-5-4-9-16(17)15-22(19)12-6-2-7-13-22/h4-5,9-10H,1-3,6-8,11-15H2.
What are the key properties of spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one?
spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one has a molecular weight of 334.46 g/mol, XLogP of 4.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,10-diazatetracyclo[9.8.0.03,9.012,17]nonadeca-1(11),9,12,14,16-pentaene-19,1'-cyclohexane]-2-one is sourced from PubChem (CID 816863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).