6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one

C25H31N5O3S — CID 129090012

IUPAC6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
SMILESCCOCC(C)CN1CCCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(OC)cc2)C1
InChIInChI=1S/C25H31N5O3S/c1-4-33-15-17(2)12-28-11-5-6-20-21(14-28)34-24-22(20)23-26-16-27-30(23)25(31)29(24)13-18-7-9-19(32-3)10-8-18/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKeyAZJCFMRBTARPFX-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.58
Rot. Bonds8

About 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one

6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one (PubChem CID 129090012) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one.

Molecular Properties

Compound Name6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
PubChem CID129090012
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
SMILESCCOCC(C)CN1CCCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(OC)cc2)C1
InChIInChI=1S/C25H31N5O3S/c1-4-33-15-17(2)12-28-11-5-6-20-21(14-28)34-24-22(20)23-26-16-27-30(23)25(31)29(24)13-18-7-9-19(32-3)10-8-18/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKeyAZJCFMRBTARPFX-UHFFFAOYSA-N
XLogP3.58
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one with MolForge

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Related Compounds

8-[(4-methoxyphenyl)methyl]-13-(pyrimidin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485609
8-[(4-methoxyphenyl)methyl]-13-(piperidin-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485671
8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485613
methane;8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 157463116
tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
CID 131745868
13-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 126842986
8-[(4-methoxyphenyl)methyl]-13-(oxolane-3-carbonyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485654
11-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485567
15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118692846
11-[(2,6-dimethylmorpholin-4-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123221951
11-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123585077
11-(isoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118692820

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one?
The IUPAC name of 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one (CID 129090012) is 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one.
What is the SMILES notation for 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one?
The canonical SMILES for 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one is CCOCC(C)CN1CCCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(OC)cc2)C1.
What is the InChIKey of 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one?
The InChIKey is AZJCFMRBTARPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-33-15-17(2)12-28-11-5-6-20-21(14-28)34-24-22(20)23-26-16-27-30(23)25(31)29(24)13-18-7-9-19(32-3)10-8-18/h7-10,16-17H,4-6,11-15H2,1-3H3.
What are the key properties of 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one?
6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one has a molecular weight of 481.62 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one is sourced from PubChem (CID 129090012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).