[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol

C29H32N6O5S — CID 122694827

IUPAC[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(COCO)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H32N6O5S/c1-18-27(34(2)33-32-18)21-13-23-26(31-14-21)25-22(16-40-17-36)30-15-24(41(3,37)38)29(25)35(23)28(19-7-5-4-6-8-19)20-9-11-39-12-10-20/h4-8,13-15,20,28,36H,9-12,16-17H2,1-3H3/t28-/m1/s1/i1D3
InChIKeyWJFMWFRAVVDSFR-MLBVKCQFSA-N
MW579.70 g/mol
LogP3.57
Rot. Bonds9

About [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol

[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol (PubChem CID 122694827) has the molecular formula C29H32N6O5S and a molecular weight of 579.70 g/mol. Its IUPAC name is [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol.

Molecular Properties

Compound Name[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol
PubChem CID122694827
Molecular FormulaC29H32N6O5S
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(COCO)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C29H32N6O5S/c1-18-27(34(2)33-32-18)21-13-23-26(31-14-21)25-22(16-40-17-36)30-15-24(41(3,37)38)29(25)35(23)28(19-7-5-4-6-8-19)20-9-11-39-12-10-20/h4-8,13-15,20,28,36H,9-12,16-17H2,1-3H3/t28-/m1/s1/i1D3
InChIKeyWJFMWFRAVVDSFR-MLBVKCQFSA-N
XLogP3.57
TPSA134.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol with MolForge

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Related Compounds

N-[5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methanesulfonamide
CID 122686556
13-(cyclopropylmethoxy)-8-[(S)-(4,4-difluorocyclohexyl)-phenylmethyl]-10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122694832
tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-9-yl]piperazine-1-carboxylate
CID 122689880
5-(3,5-dimethyltriazol-4-yl)-13-ethoxy-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403632
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197
5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-10-methylsulfonyl-13-propan-2-yloxy-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 138403643
13-chloro-8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-10-methylsulfonyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122686361
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-9-[1-(sulfinatoamino)cyclopropyl]pyrido[3,2-b]indole
CID 135315072
5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indole
CID 121422497
10-(3,5-dimethyltriazol-4-yl)-4-methyl-7-[oxan-4-yl(phenyl)methyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-5-carboxylic acid
CID 174225230
2-[3-(3,5-dimethyltriazol-4-yl)-9-methoxy-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196607

Frequently Asked Questions

What is the IUPAC name of [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol?
The IUPAC name of [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol (CID 122694827) is [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol.
What is the SMILES notation for [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol?
The canonical SMILES for [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3c(COCO)ncc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol?
The InChIKey is WJFMWFRAVVDSFR-MLBVKCQFSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-18-27(34(2)33-32-18)21-13-23-26(31-14-21)25-22(16-40-17-36)30-15-24(41(3,37)38)29(25)35(23)28(19-7-5-4-6-8-19)20-9-11-39-12-10-20/h4-8,13-15,20,28,36H,9-12,16-17H2,1-3H3/t28-/m1/s1/i1D3.
What are the key properties of [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol?
[10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol has a molecular weight of 579.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methylsulfonyl-5-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]methoxymethanol is sourced from PubChem (CID 122694827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).