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

C33H35N7O — CID 122689901

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4cnn(C(C)C)c4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H35N7O/c1-21(2)39-20-27(19-35-39)25-10-11-28-29(16-25)40(33(23-8-6-5-7-9-23)24-12-14-41-15-13-24)30-17-26(18-34-31(28)30)32-22(3)36-37-38(32)4/h5-11,16-21,24,33H,12-15H2,1-4H3/t33-/m1/s1
InChIKeyHJOYOBXTZIAHBR-MGBGTMOVSA-N
MW545.69 g/mol
LogP6.75
Rot. Bonds6

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

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole (PubChem CID 122689901) has the molecular formula C33H35N7O and a molecular weight of 545.69 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole
PubChem CID122689901
Molecular FormulaC33H35N7O
Molecular Weight545.69 g/mol
Exact Mass545.29
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(-c4cnn(C(C)C)c4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C33H35N7O/c1-21(2)39-20-27(19-35-39)25-10-11-28-29(16-25)40(33(23-8-6-5-7-9-23)24-12-14-41-15-13-24)30-17-26(18-34-31(28)30)32-22(3)36-37-38(32)4/h5-11,16-21,24,33H,12-15H2,1-4H3/t33-/m1/s1
InChIKeyHJOYOBXTZIAHBR-MGBGTMOVSA-N
XLogP6.75
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole (CID 122689901) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(-c4cnn(C(C)C)c4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole?
The InChIKey is HJOYOBXTZIAHBR-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H35N7O/c1-21(2)39-20-27(19-35-39)25-10-11-28-29(16-25)40(33(23-8-6-5-7-9-23)24-12-14-41-15-13-24)30-17-26(18-34-31(28)30)32-22(3)36-37-38(32)4/h5-11,16-21,24,33H,12-15H2,1-4H3/t33-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole has a molecular weight of 545.69 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-7-(1-propan-2-ylpyrazol-4-yl)pyrido[3,2-b]indole is sourced from PubChem (CID 122689901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).