tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate

C41H50F3N7O3 — CID 167387459

About tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate

tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate (PubChem CID 167387459) has the molecular formula C41H50F3N7O3 and a molecular weight of 745.89 g/mol. Its IUPAC name is tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate
• PubChem CID: 167387459
• Molecular Formula: C41H50F3N7O3
• Molecular Weight: 745.89 g/mol
• Exact Mass: 745.39
• IUPAC Name: tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate
• SMILES: Cc1ccc(N2CCC[C@H]([C@@H](NCc3cn(C4CC4)c4cc(N5CC[C@@H](NC(=O)OC(C)(C)C)C(F)(F)C5)c(F)cc4c3=O)c3ccnc(C)c3)C2)cn1
• InChI: InChI=1S/C41H50F3N7O3/c1-25-8-9-31(21-46-25)49-15-6-7-28(22-49)37(27-12-14-45-26(2)17-27)47-20-29-23-51(30-10-11-30)34-19-35(33(42)18-32(34)38(29)52)50-16-13-36(41(43,44)24-50)48-39(53)54-40(3,4)5/h8-9,12,14,17-19,21,23,28,30,36-37,47H,6-7,10-11,13,15-16,20,22,24H2,1-5H3,(H,48,53)/t28-,36+,37-/m0/s1
• InChIKey: QPMMCJUEUJENPL-LIFLCTIDSA-N
• XLogP: 7.37
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.89
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate (CID 167387459) is tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate is Cc1ccc(N2CCC[C@H]([C@@H](NCc3cn(C4CC4)c4cc(N5CC[C@@H](NC(=O)OC(C)(C)C)C(F)(F)C5)c(F)cc4c3=O)c3ccnc(C)c3)C2)cn1.

What is the InChIKey of tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate?

The InChIKey is QPMMCJUEUJENPL-LIFLCTIDSA-N. The full InChI is InChI=1S/C41H50F3N7O3/c1-25-8-9-31(21-46-25)49-15-6-7-28(22-49)37(27-12-14-45-26(2)17-27)47-20-29-23-51(30-10-11-30)34-19-35(33(42)18-32(34)38(29)52)50-16-13-36(41(43,44)24-50)48-39(53)54-40(3,4)5/h8-9,12,14,17-19,21,23,28,30,36-37,47H,6-7,10-11,13,15-16,20,22,24H2,1-5H3,(H,48,53)/t28-,36+,37-/m0/s1.

What are the key properties of tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate?

tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate has a molecular weight of 745.89 g/mol, XLogP of 7.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4R)-1-[1-cyclopropyl-6-fluoro-3-[[[(R)-(2-methyl-4-pyridinyl)-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]methyl]amino]methyl]-4-oxoquinolin-7-yl]-3,3-difluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 167387459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).