ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate

C26H30N4O5S — CID 1265313

IUPACethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate
SMILESCCOC(=O)CSc1nnc2n(CC(=O)OCC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIInChI=1S/C26H30N4O5S/c1-3-34-19(31)15-29-22-18-11-7-6-10-17(18)14-26(12-8-5-9-13-26)21(22)23(33)30-24(29)27-28-25(30)36-16-20(32)35-4-2/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3
InChIKeyHWUWMLBMRYMMLN-UHFFFAOYSA-N
MW510.62 g/mol
LogP3.53
Rot. Bonds7

About ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate

ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate (PubChem CID 1265313) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate
PubChem CID1265313
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Nameethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate
SMILESCCOC(=O)CSc1nnc2n(CC(=O)OCC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIInChI=1S/C26H30N4O5S/c1-3-34-19(31)15-29-22-18-11-7-6-10-17(18)14-26(12-8-5-9-13-26)21(22)23(33)30-24(29)27-28-25(30)36-16-20(32)35-4-2/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3
InChIKeyHWUWMLBMRYMMLN-UHFFFAOYSA-N
XLogP3.53
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate with MolForge

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Related Compounds

ethyl 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)acetate
CID 23762741
N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide
CID 5004850
2-[3-[(4-methylphenyl)methyl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]sulfanylacetamide
CID 1126088
ethyl 2-[[(9S)-15-benzyl-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
CID 51551205
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
CID 126575010
9-ethyl-9-methyl-17-(3-methylbutyl)-13-(3-methylbutylsulfanyl)-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-one
CID 3845495
ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
CID 45133228
ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
CID 1397027
ethyl 2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetate
CID 1429272
ethyl 2-[(9R)-9-ethyl-9-methyl-13-(2-methylpropylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
CID 51551208
ethyl 2-[(5-ethyl-4-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)sulfanyl]acetate
CID 72697755
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate?
The IUPAC name of ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate (CID 1265313) is ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate.
What is the SMILES notation for ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate?
The canonical SMILES for ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate is CCOC(=O)CSc1nnc2n(CC(=O)OCC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3.
What is the InChIKey of ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate?
The InChIKey is HWUWMLBMRYMMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-3-34-19(31)15-29-22-18-11-7-6-10-17(18)14-26(12-8-5-9-13-26)21(22)23(33)30-24(29)27-28-25(30)36-16-20(32)35-4-2/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3.
What are the key properties of ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate?
ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate has a molecular weight of 510.62 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[13-(2-ethoxy-2-oxoethyl)sulfanyl-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-17-yl]acetate is sourced from PubChem (CID 1265313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).