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

C37H45N7O5S — CID 122689880

IUPACtert-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
SMILESCc1nnn(C)c1-c1cnc2c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C37H45N7O5S/c1-24-33(41(5)40-39-24)27-22-29-32(38-23-27)31-28(42-16-18-43(19-17-42)36(45)49-37(2,3)4)12-13-30(50(6,46)47)35(31)44(29)34(25-10-8-7-9-11-25)26-14-20-48-21-15-26/h7-13,22-23,26,34H,14-21H2,1-6H3/t34-/m1/s1
InChIKeyHDUFZGGKBJIXFN-UUWRZZSWSA-N
MW699.88 g/mol
LogP5.77
Rot. Bonds6

About 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

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 (PubChem CID 122689880) has the molecular formula C37H45N7O5S and a molecular weight of 699.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID122689880
Molecular FormulaC37H45N7O5S
Molecular Weight699.88 g/mol
Exact Mass699.32
IUPAC Nametert-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
SMILESCc1nnn(C)c1-c1cnc2c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C37H45N7O5S/c1-24-33(41(5)40-39-24)27-22-29-32(38-23-27)31-28(42-16-18-43(19-17-42)36(45)49-37(2,3)4)12-13-30(50(6,46)47)35(31)44(29)34(25-10-8-7-9-11-25)26-14-20-48-21-15-26/h7-13,22-23,26,34H,14-21H2,1-6H3/t34-/m1/s1
InChIKeyHDUFZGGKBJIXFN-UUWRZZSWSA-N
XLogP5.77
TPSA124.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.88
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

3-(3,5-dimethyltriazol-4-yl)-9-fluoro-7-methylsulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 118201197
[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
methyl 5-(3,5-dimethyltriazol-4-yl)-13-methoxy-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-hexaene-10-carboxylate
CID 122686356
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indol-9-yl]-1,2-thiazolidine 1,1-dioxide
CID 159402183
methyl 10-(3,5-dimethyltriazol-4-yl)-5-methoxy-7-[(S)-oxan-4-yl(phenyl)methyl]-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 152548099
9-(2,2-difluoropropoxy)-3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-6-methylsulfonylpyrido[3,2-b]indole
CID 159287022
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
N-[3-(3,5-dimethyltriazol-4-yl)-6-methylsulfonyl-5-[(1R)-1-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-9-yl]methanesulfonamide
CID 161235736
10-chloro-5-(3,5-dimethyltriazol-4-yl)-13-fluoro-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-hexaene
CID 122686504
[5-[5-[(4-fluorophenyl)-(oxan-4-yl)methyl]-9-methoxy-6-methylsulfonylpyrido[3,2-b]indol-3-yl]-1-methyltriazol-4-yl]methanetriamine
CID 123883086
2-[3-(3,5-dimethyltriazol-4-yl)-6-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-amine
CID 118196386
2-[9-chloro-7-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-3-yl]propan-2-ol
CID 134485988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn(C)c1-c1cnc2c3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(S(C)(=O)=O)c3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 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?
The InChIKey is HDUFZGGKBJIXFN-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H45N7O5S/c1-24-33(41(5)40-39-24)27-22-29-32(38-23-27)31-28(42-16-18-43(19-17-42)36(45)49-37(2,3)4)12-13-30(50(6,46)47)35(31)44(29)34(25-10-8-7-9-11-25)26-14-20-48-21-15-26/h7-13,22-23,26,34H,14-21H2,1-6H3/t34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 699.88 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122689880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).