5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one

C23H26N4O — CID 135961270

IUPAC5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one
SMILESCCN1C(=O)C2(CCCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C23H26N4O/c1-2-27-19-11-16-15-8-6-7-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)28)9-4-3-5-10-23/h11-13,25H,2-10H2,1H3,(H,24,26)
InChIKeyIRWDCENHFIIAGN-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.62
Rot. Bonds1

About 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one

5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one (PubChem CID 135961270) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one
PubChem CID135961270
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one
SMILESCCN1C(=O)C2(CCCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4
InChIInChI=1S/C23H26N4O/c1-2-27-19-11-16-15-8-6-7-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)28)9-4-3-5-10-23/h11-13,25H,2-10H2,1H3,(H,24,26)
InChIKeyIRWDCENHFIIAGN-UHFFFAOYSA-N
XLogP4.62
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 157359435
5-(3-hydroxypropyl)-7,7-dimethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961271
5-(2-methylsulfinylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961254
7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961247
N-cyclopropyl-2-(7,7-diethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)acetamide
CID 135961182
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-7-yl]acetate
CID 135961293
7,7-bis(2-hydroxyethyl)-5-propan-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961297
7,7-dimethyl-5-pyrazin-2-yl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961289
7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;ethane
CID 143412945
5-ethyl-1'-methylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,4'-piperidine]-6-one;2-[5-ethyl-7-(2-methylsulfonyloxyethyl)-6-oxo-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl methanesulfonate;5-ethyl-1'-methyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-piperidine]-6-one;oxolane
CID 159752508
5-ethyl-1'-methyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-piperidine]-6-one
CID 135961433
5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one
CID 135961426

Frequently Asked Questions

What is the IUPAC name of 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one?
The IUPAC name of 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one (CID 135961270) is 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one.
What is the SMILES notation for 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one?
The canonical SMILES for 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one is CCN1C(=O)C2(CCCCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn[nH]c1-4.
What is the InChIKey of 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one?
The InChIKey is IRWDCENHFIIAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-2-27-19-11-16-15-8-6-7-14-13-24-26-20(14)21(15)25-18(16)12-17(19)23(22(27)28)9-4-3-5-10-23/h11-13,25H,2-10H2,1H3,(H,24,26).
What are the key properties of 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one?
5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one has a molecular weight of 374.49 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one is sourced from PubChem (CID 135961270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).