tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate

C36H43FN6O3 — CID 155166446

IUPACtert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCN(C(=O)OC(C)(C)C)CC3)c3cccc(F)c3)c2c1
InChIInChI=1S/C36H43FN6O3/c1-22-33(41(7)40-39-22)25-19-31-32(38-21-25)28-12-11-26(36(5,6)45)20-30(28)43(31)29(24-9-8-10-27(37)18-24)17-23-13-15-42(16-14-23)34(44)46-35(2,3)4/h8-12,18-21,23,29,45H,13-17H2,1-7H3
InChIKeyWAVIRBWPRSAZKH-UHFFFAOYSA-N
MW626.78 g/mol
LogP7.29
Rot. Bonds6

About tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 155166446) has the molecular formula C36H43FN6O3 and a molecular weight of 626.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID155166446
Molecular FormulaC36H43FN6O3
Molecular Weight626.78 g/mol
Exact Mass626.34
IUPAC Nametert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCN(C(=O)OC(C)(C)C)CC3)c3cccc(F)c3)c2c1
InChIInChI=1S/C36H43FN6O3/c1-22-33(41(7)40-39-22)25-19-31-32(38-21-25)28-12-11-26(36(5,6)45)20-30(28)43(31)29(24-9-8-10-27(37)18-24)17-23-13-15-42(16-14-23)34(44)46-35(2,3)4/h8-12,18-21,23,29,45H,13-17H2,1-7H3
InChIKeyWAVIRBWPRSAZKH-UHFFFAOYSA-N
XLogP7.29
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate (CID 155166446) is tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(CC3CCN(C(=O)OC(C)(C)C)CC3)c3cccc(F)c3)c2c1.
What is the InChIKey of tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is WAVIRBWPRSAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN6O3/c1-22-33(41(7)40-39-22)25-19-31-32(38-21-25)28-12-11-26(36(5,6)45)20-30(28)43(31)29(24-9-8-10-27(37)18-24)17-23-13-15-42(16-14-23)34(44)46-35(2,3)4/h8-12,18-21,23,29,45H,13-17H2,1-7H3.
What are the key properties of tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 626.78 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(3,5-dimethyltriazol-4-yl)-7-(2-hydroxypropan-2-yl)pyrido[3,2-b]indol-5-yl]-2-(3-fluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 155166446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).