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

C25H26N6O2S — CID 157463116

IUPACmethane;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
SMILESC.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(Cc2ccccn2)CC4)cc1
InChIInChI=1S/C24H22N6O2S.CH4/c1-32-18-7-5-16(6-8-18)12-29-23-21(22-26-15-27-30(22)24(29)31)19-9-11-28(14-20(19)33-23)13-17-4-2-3-10-25-17;/h2-8,10,15H,9,11-14H2,1H3;1H4
InChIKeyBUDVIEWDQRPSSW-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.75
Rot. Bonds5

About 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

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 (PubChem CID 157463116) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID157463116
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Namemethane;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
SMILESC.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(Cc2ccccn2)CC4)cc1
InChIInChI=1S/C24H22N6O2S.CH4/c1-32-18-7-5-16(6-8-18)12-29-23-21(22-26-15-27-30(22)24(29)31)19-9-11-28(14-20(19)33-23)13-17-4-2-3-10-25-17;/h2-8,10,15H,9,11-14H2,1H3;1H4
InChIKeyBUDVIEWDQRPSSW-UHFFFAOYSA-N
XLogP3.75
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
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
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
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
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
11-(1,3-dihydroisoindol-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;methane
CID 157422017
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(Cc2ccccn2)CC4)cc1.
What is the InChIKey of 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?
The InChIKey is BUDVIEWDQRPSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S.CH4/c1-32-18-7-5-16(6-8-18)12-29-23-21(22-26-15-27-30(22)24(29)31)19-9-11-28(14-20(19)33-23)13-17-4-2-3-10-25-17;/h2-8,10,15H,9,11-14H2,1H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 474.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157463116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).