12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one

C20H22N4O — CID 767035

IUPAC12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one
SMILESCCn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C20H22N4O/c1-2-23-18(25)16-17(24-13-21-22-19(23)24)15-9-5-4-8-14(15)12-20(16)10-6-3-7-11-20/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3
InChIKeySSOLLKLYYLUTOS-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.34
Rot. Bonds1

About 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one

12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one (PubChem CID 767035) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one
PubChem CID767035
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one
SMILESCCn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C20H22N4O/c1-2-23-18(25)16-17(24-13-21-22-19(23)24)15-9-5-4-8-14(15)12-20(16)10-6-3-7-11-20/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3
InChIKeySSOLLKLYYLUTOS-UHFFFAOYSA-N
XLogP3.34
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one?
The IUPAC name of 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one (CID 767035) is 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one is CCn1c(=O)c2c(n3cnnc13)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one?
The InChIKey is SSOLLKLYYLUTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-23-18(25)16-17(24-13-21-22-19(23)24)15-9-5-4-8-14(15)12-20(16)10-6-3-7-11-20/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3.
What are the key properties of 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one?
12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one has a molecular weight of 334.42 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 767035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).