3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole

C32H36N6O — CID 122689900

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3cc(C4CCNCC4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H36N6O/c1-21-31(37(2)36-35-21)26-19-29-30(34-20-26)27-18-25(22-10-14-33-15-11-22)8-9-28(27)38(29)32(23-6-4-3-5-7-23)24-12-16-39-17-13-24/h3-9,18-20,22,24,32-33H,10-17H2,1-2H3
InChIKeyORRTUIULXAZYQS-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.78
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole (PubChem CID 122689900) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole
PubChem CID122689900
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3cc(C4CCNCC4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H36N6O/c1-21-31(37(2)36-35-21)26-19-29-30(34-20-26)27-18-25(22-10-14-33-15-11-22)8-9-28(27)38(29)32(23-6-4-3-5-7-23)24-12-16-39-17-13-24/h3-9,18-20,22,24,32-33H,10-17H2,1-2H3
InChIKeyORRTUIULXAZYQS-UHFFFAOYSA-N
XLogP5.78
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole (CID 122689900) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3cc(C4CCNCC4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole?
The InChIKey is ORRTUIULXAZYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-21-31(37(2)36-35-21)26-19-29-30(34-20-26)27-18-25(22-10-14-33-15-11-22)8-9-28(27)38(29)32(23-6-4-3-5-7-23)24-12-16-39-17-13-24/h3-9,18-20,22,24,32-33H,10-17H2,1-2H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole has a molecular weight of 520.68 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-8-piperidin-4-ylpyrido[3,2-b]indole is sourced from PubChem (CID 122689900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).