tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate

C37H44N6O3 — CID 122689861

About tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate (PubChem CID 122689861) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate
• PubChem CID: 122689861
• Molecular Formula: C37H44N6O3
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.35
• IUPAC Name: tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate
• SMILES: Cc1nnn(C)c1-c1cnc2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C37H44N6O3/c1-24-34(41(5)40-39-24)29-22-32-33(38-23-29)30-21-28(25-13-17-42(18-14-25)36(44)46-37(2,3)4)11-12-31(30)43(32)35(26-9-7-6-8-10-26)27-15-19-45-20-16-27/h6-12,21-23,25,27,35H,13-20H2,1-5H3
• InChIKey: UPKWCVQVJFIELR-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate (CID 122689861) is tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate is Cc1nnn(C)c1-c1cnc2c3cc(C4CCN(C(=O)OC(C)(C)C)CC4)ccc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate?

The InChIKey is UPKWCVQVJFIELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-24-34(41(5)40-39-24)29-22-32-33(38-23-29)30-21-28(25-13-17-42(18-14-25)36(44)46-37(2,3)4)11-12-31(30)43(32)35(26-9-7-6-8-10-26)27-15-19-45-20-16-27/h6-12,21-23,25,27,35H,13-20H2,1-5H3.

What are the key properties of tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate has a molecular weight of 620.80 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-8-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122689861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).