(5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one

C31H32N6O3 — CID 122689885

IUPAC(5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc([C@]4(C)CNC(=O)O4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N6O3/c1-19-28(36(3)35-34-19)22-15-26-27(32-17-22)24-10-9-23(31(2)18-33-30(38)40-31)16-25(24)37(26)29(20-7-5-4-6-8-20)21-11-13-39-14-12-21/h4-10,15-17,21,29H,11-14,18H2,1-3H3,(H,33,38)/t29-,31+/m1/s1
InChIKeyOYGRLSWYESFYNK-VEEOACQBSA-N
MW536.64 g/mol
LogP5.26
Rot. Bonds5

About (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one

(5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 122689885) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID122689885
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name(5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc([C@]4(C)CNC(=O)O4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N6O3/c1-19-28(36(3)35-34-19)22-15-26-27(32-17-22)24-10-9-23(31(2)18-33-30(38)40-31)16-25(24)37(26)29(20-7-5-4-6-8-20)21-11-13-39-14-12-21/h4-10,15-17,21,29H,11-14,18H2,1-3H3,(H,33,38)/t29-,31+/m1/s1
InChIKeyOYGRLSWYESFYNK-VEEOACQBSA-N
XLogP5.26
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
[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 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
CID 122695943
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
CID 160731815
5-(3,5-dimethyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122694899
13-(3,5-dimethyltriazol-4-yl)-7-fluoro-16-[oxan-4-yl(phenyl)methyl]-11,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10(15),11,13-hexaen-5-one
CID 155702253
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
CID 122689875
tert-butyl-[3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(4-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]oxetan-3-yl]oxy-dimethylsilane
CID 131748398

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one (CID 122689885) is (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one is Cc1nnn(C)c1-c1cnc2c3ccc([C@]4(C)CNC(=O)O4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is OYGRLSWYESFYNK-VEEOACQBSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-19-28(36(3)35-34-19)22-15-26-27(32-17-22)24-10-9-23(31(2)18-33-30(38)40-31)16-25(24)37(26)29(20-7-5-4-6-8-20)21-11-13-39-14-12-21/h4-10,15-17,21,29H,11-14,18H2,1-3H3,(H,33,38)/t29-,31+/m1/s1.
What are the key properties of (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one?
(5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 536.64 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 122689885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).