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

C28H31N7O2 — CID 118201278

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ncccn3)C3CCOCC3)c2c1
InChIInChI=1S/C28H31N7O2/c1-17-25(34(4)33-32-17)19-14-23-24(31-16-19)21-7-6-20(28(2,3)36)15-22(21)35(23)26(18-8-12-37-13-9-18)27-29-10-5-11-30-27/h5-7,10-11,14-16,18,26,36H,8-9,12-13H2,1-4H3
InChIKeyQKCSEGBAMORXMP-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.33
Rot. Bonds5

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

2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118201278) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118201278
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ncccn3)C3CCOCC3)c2c1
InChIInChI=1S/C28H31N7O2/c1-17-25(34(4)33-32-17)19-14-23-24(31-16-19)21-7-6-20(28(2,3)36)15-22(21)35(23)26(18-8-12-37-13-9-18)27-29-10-5-11-30-27/h5-7,10-11,14-16,18,26,36H,8-9,12-13H2,1-4H3
InChIKeyQKCSEGBAMORXMP-UHFFFAOYSA-N
XLogP4.33
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118201278) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-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-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ncccn3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is QKCSEGBAMORXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-17-25(34(4)33-32-17)19-14-23-24(31-16-19)21-7-6-20(28(2,3)36)15-22(21)35(23)26(18-8-12-37-13-9-18)27-29-10-5-11-30-27/h5-7,10-11,14-16,18,26,36H,8-9,12-13H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 497.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyrimidin-2-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118201278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).