tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate

C36H40ClF2N7O3 — CID 156892364

About tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate

tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 156892364) has the molecular formula C36H40ClF2N7O3 and a molecular weight of 692.21 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate
• PubChem CID: 156892364
• Molecular Formula: C36H40ClF2N7O3
• Molecular Weight: 692.21 g/mol
• Exact Mass: 691.28
• IUPAC Name: tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate
• SMILES: CN(C)C1CN(c2nc3c(F)c(-c4ccc(F)c5cccnc45)c(Cl)cc3c3c2cnn3[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CCO)C2)C1
• InChI: InChI=1S/C36H40ClF2N7O3/c1-36(2,3)49-35(48)45-13-10-21(15-20(45)11-14-47)46-33-25-16-27(37)29(24-8-9-28(38)23-7-6-12-40-31(23)24)30(39)32(25)42-34(26(33)17-41-46)44-18-22(19-44)43(4)5/h6-9,12,16-17,20-22,47H,10-11,13-15,18-19H2,1-5H3/t20-,21+/m1/s1
• InChIKey: IOSNTKWQFJYOAG-RTWAWAEBSA-N
• XLogP: 6.80
• TPSA: 99.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.21
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate (CID 156892364) is tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate is CN(C)C1CN(c2nc3c(F)c(-c4ccc(F)c5cccnc45)c(Cl)cc3c3c2cnn3[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](CCO)C2)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate?

The InChIKey is IOSNTKWQFJYOAG-RTWAWAEBSA-N. The full InChI is InChI=1S/C36H40ClF2N7O3/c1-36(2,3)49-35(48)45-13-10-21(15-20(45)11-14-47)46-33-25-16-27(37)29(24-8-9-28(38)23-7-6-12-40-31(23)24)30(39)32(25)42-34(26(33)17-41-46)44-18-22(19-44)43(4)5/h6-9,12,16-17,20-22,47H,10-11,13-15,18-19H2,1-5H3/t20-,21+/m1/s1.

What are the key properties of tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate?

tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 692.21 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(5-fluoroquinolin-8-yl)pyrazolo[4,5-c]quinolin-1-yl]-2-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 156892364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).