3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol

C24H27N5O3 — CID 144877553

IUPAC3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C4(O)COC4)cc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C24H27N5O3/c1-15-23(28(2)27-26-15)17-9-21-22(25-11-17)19-4-3-18(24(30)13-32-14-24)10-20(19)29(21)12-16-5-7-31-8-6-16/h3-4,9-11,16,30H,5-8,12-14H2,1-2H3
InChIKeyDXHOKDSKAVGREL-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.94
Rot. Bonds4

About 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol

3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol (PubChem CID 144877553) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol.

Molecular Properties

Compound Name3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol
PubChem CID144877553
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C4(O)COC4)cc3n(CC3CCOCC3)c2c1
InChIInChI=1S/C24H27N5O3/c1-15-23(28(2)27-26-15)17-9-21-22(25-11-17)19-4-3-18(24(30)13-32-14-24)10-20(19)29(21)12-16-5-7-31-8-6-16/h3-4,9-11,16,30H,5-8,12-14H2,1-2H3
InChIKeyDXHOKDSKAVGREL-UHFFFAOYSA-N
XLogP2.94
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-ethoxy-3-methyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153178407
5-(3,5-dimethyltriazol-4-yl)-13-methylsulfinyl-8-(oxan-4-ylmethyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 139354727
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
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
CID 155183260
2-[3-(3,5-dimethyltriazol-4-yl)-5-[1-(4-fluorophenyl)-2-(oxan-4-yl)ethyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 155183014
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
5-(3,5-dimethyltriazol-4-yl)-8-[(1R)-1-(oxan-4-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 139354790
(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
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
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
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201223
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol?
The IUPAC name of 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol (CID 144877553) is 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol.
What is the SMILES notation for 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol?
The canonical SMILES for 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C4(O)COC4)cc3n(CC3CCOCC3)c2c1.
What is the InChIKey of 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol?
The InChIKey is DXHOKDSKAVGREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-15-23(28(2)27-26-15)17-9-21-22(25-11-17)19-4-3-18(24(30)13-32-14-24)10-20(19)29(21)12-16-5-7-31-8-6-16/h3-4,9-11,16,30H,5-8,12-14H2,1-2H3.
What are the key properties of 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol?
3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol has a molecular weight of 433.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyltriazol-4-yl)-5-(oxan-4-ylmethyl)pyrido[3,2-b]indol-7-yl]oxetan-3-ol is sourced from PubChem (CID 144877553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).