ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate

C30H33ClFN3O5 — CID 143521551

About ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate

ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate (PubChem CID 143521551) has the molecular formula C30H33ClFN3O5 and a molecular weight of 570.06 g/mol. Its IUPAC name is ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate
• PubChem CID: 143521551
• Molecular Formula: C30H33ClFN3O5
• Molecular Weight: 570.06 g/mol
• Exact Mass: 569.21
• IUPAC Name: ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4C)cn(C4CC4)c3c2O)CC1
• InChI: InChI=1S/C30H33ClFN3O5/c1-3-40-25(36)13-18-8-10-34(11-9-18)27-24(32)14-22-26(29(27)38)35(21-6-7-21)16-23(28(22)37)30(39)33-15-19-4-5-20(31)12-17(19)2/h4-5,12,14,16,18,21,38H,3,6-11,13,15H2,1-2H3,(H,33,39)
• InChIKey: WTSXZQJARSUTHV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.06
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate (CID 143521551) is ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2c(F)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4C)cn(C4CC4)c3c2O)CC1.

What is the InChIKey of ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate?

The InChIKey is WTSXZQJARSUTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O5/c1-3-40-25(36)13-18-8-10-34(11-9-18)27-24(32)14-22-26(29(27)38)35(21-6-7-21)16-23(28(22)37)30(39)33-15-19-4-5-20(31)12-17(19)2/h4-5,12,14,16,18,21,38H,3,6-11,13,15H2,1-2H3,(H,33,39).

What are the key properties of ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate?

ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate has a molecular weight of 570.06 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[3-[(4-chloro-2-methylphenyl)methylcarbamoyl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-7-yl]piperidin-4-yl]acetate is sourced from PubChem (CID 143521551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).