7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C32H33N7O — CID 122689895

IUPAC7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1n[nH]c(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H33N7O/c1-19-29(20(2)35-34-19)24-10-11-26-27(16-24)39(32(22-8-6-5-7-9-22)23-12-14-40-15-13-23)28-17-25(18-33-30(26)28)31-21(3)36-37-38(31)4/h5-11,16-18,23,32H,12-15H2,1-4H3,(H,34,35)
InChIKeyDGKLLGLLSZDIQM-UHFFFAOYSA-N
MW531.66 g/mol
LogP6.32
Rot. Bonds5

About 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 122689895) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID122689895
Molecular FormulaC32H33N7O
Molecular Weight531.66 g/mol
Exact Mass531.27
IUPAC Name7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1n[nH]c(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H33N7O/c1-19-29(20(2)35-34-19)24-10-11-26-27(16-24)39(32(22-8-6-5-7-9-22)23-12-14-40-15-13-23)28-17-25(18-33-30(26)28)31-21(3)36-37-38(31)4/h5-11,16-18,23,32H,12-15H2,1-4H3,(H,34,35)
InChIKeyDGKLLGLLSZDIQM-UHFFFAOYSA-N
XLogP6.32
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole with MolForge

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Related Compounds

Bms-986158
CID 118196485
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
4-({2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559059
4-({2-[6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559060
4-({2-[6-(1H-pyrazol-5-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
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(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
2-[6-fluoro-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 91810827
Bet-IN-12
CID 153697670
2-[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 153697687
CID 137448679
CID 137448679
6-(1H-indazol-6-yl)-N-[4-(oxan-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 46234933
US10112941, Example 278
CID 118196369

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 122689895) is 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1n[nH]c(C)c1-c1ccc2c3ncc(-c4c(C)nnn4C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is DGKLLGLLSZDIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O/c1-19-29(20(2)35-34-19)24-10-11-26-27(16-24)39(32(22-8-6-5-7-9-22)23-12-14-40-15-13-23)28-17-25(18-33-30(26)28)31-21(3)36-37-38(31)4/h5-11,16-18,23,32H,12-15H2,1-4H3,(H,34,35).
What are the key properties of 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 531.66 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).