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

C28H31N7O2 — CID 118201226

IUPAC2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cccnn3)C3CCOCC3)c2c1
InChIInChI=1S/C28H31N7O2/c1-17-26(34(4)33-31-17)19-14-24-25(29-16-19)21-8-7-20(28(2,3)36)15-23(21)35(24)27(18-9-12-37-13-10-18)22-6-5-11-30-32-22/h5-8,11,14-16,18,27,36H,9-10,12-13H2,1-4H3
InChIKeyJZQVZEHGIHMRRB-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.33
Rot. Bonds5

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

2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118201226) 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(pyridazin-3-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(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID118201226
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cccnn3)C3CCOCC3)c2c1
InChIInChI=1S/C28H31N7O2/c1-17-26(34(4)33-31-17)19-14-24-25(29-16-19)21-8-7-20(28(2,3)36)15-23(21)35(24)27(18-9-12-37-13-10-18)22-6-5-11-30-32-22/h5-8,11,14-16,18,27,36H,9-10,12-13H2,1-4H3
InChIKeyJZQVZEHGIHMRRB-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-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(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118201226) is 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-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(pyridazin-3-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(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3cccnn3)C3CCOCC3)c2c1.
What is the InChIKey of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is JZQVZEHGIHMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-17-26(34(4)33-31-17)19-14-24-25(29-16-19)21-8-7-20(28(2,3)36)15-23(21)35(24)27(18-9-12-37-13-10-18)22-6-5-11-30-32-22/h5-8,11,14-16,18,27,36H,9-10,12-13H2,1-4H3.
What are the key properties of 2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(pyridazin-3-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(pyridazin-3-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118201226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).