2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C62H70N10O6 — CID 158409764

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)cc1.COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)cc1
InChIInChI=1S/2C31H35N5O3/c2*1-19-29(35(4)34-33-19)22-16-27-28(32-18-22)25-11-8-23(31(2,3)37)17-26(25)36(27)30(21-12-14-39-15-13-21)20-6-9-24(38-5)10-7-20/h2*6-11,16-18,21,30,37H,12-15H2,1-5H3
InChIKeyGZDQQRLULNBGSO-UHFFFAOYSA-N
MW1051.31 g/mol
LogP11.09
Rot. Bonds12

About 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 158409764) has the molecular formula C62H70N10O6 and a molecular weight of 1051.31 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID158409764
Molecular FormulaC62H70N10O6
Molecular Weight1051.31 g/mol
Exact Mass1050.55
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCOc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)cc1.COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)cc1
InChIInChI=1S/2C31H35N5O3/c2*1-19-29(35(4)34-33-19)22-16-27-28(32-18-22)25-11-8-23(31(2,3)37)17-26(25)36(27)30(21-12-14-39-15-13-21)20-6-9-24(38-5)10-7-20/h2*6-11,16-18,21,30,37H,12-15H2,1-5H3
InChIKeyGZDQQRLULNBGSO-UHFFFAOYSA-N
XLogP11.09
TPSA174.44 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.31
LogP ≤ 511.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Related Compounds

US10112941, Example 354
CID 118196474
US10683290, Example 16
CID 122688445
2-[9-methoxy-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697722
2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164610511
US10112941, Example 341
CID 137529642
US10174024, Example 54
CID 138374960
7-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]triazol-4-yl]methyl]-1-methylpyrido[3,4-b]indole
CID 155535158
1-methyl-7-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methoxy]-9-[[1-[(E)-3-phenylprop-2-enyl]triazol-4-yl]methyl]pyrido[3,4-b]indole
CID 155544280
2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(2H-triazol-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164614963
US10112941, Example 439
CID 118196488
US10112941, Example 353
CID 118196551
US10112941, Example 121
CID 118196587

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 158409764) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)cc1.COc1ccc(C(C2CCOCC2)n2c3cc(C(C)(C)O)ccc3c3ncc(-c4c(C)nnn4C)cc32)cc1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is GZDQQRLULNBGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35N5O3/c2*1-19-29(35(4)34-33-19)22-16-27-28(32-18-22)25-11-8-23(31(2,3)37)17-26(25)36(27)30(21-12-14-39-15-13-21)20-6-9-24(38-5)10-7-20/h2*6-11,16-18,21,30,37H,12-15H2,1-5H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 1051.31 g/mol, XLogP of 11.09, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[(4-methoxyphenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 158409764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).