tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate

C28H35ClN2O7 — CID 140808519

About tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate (PubChem CID 140808519) has the molecular formula C28H35ClN2O7 and a molecular weight of 547.05 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
• PubChem CID: 140808519
• Molecular Formula: C28H35ClN2O7
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.21
• IUPAC Name: tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(C(=O)OC(C)(C)C)C[C@H]4O)ccc(Cl)c32)cc1
• InChI: InChI=1S/C28H35ClN2O7/c1-27(2,3)38-26(34)30-14-13-28(35,23(32)16-30)17-37-22-11-10-21(29)25-20(22)9-12-24(33)31(25)15-18-5-7-19(36-4)8-6-18/h5-8,10-11,23,32,35H,9,12-17H2,1-4H3/t23-,28-/m1/s1
• InChIKey: TWMCSMYMVRAHHS-QDPGVEIFSA-N
• XLogP: 3.94
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate (CID 140808519) is tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate is COc1ccc(CN2C(=O)CCc3c(OC[C@]4(O)CCN(C(=O)OC(C)(C)C)C[C@H]4O)ccc(Cl)c32)cc1.

What is the InChIKey of tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate?

The InChIKey is TWMCSMYMVRAHHS-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H35ClN2O7/c1-27(2,3)38-26(34)30-14-13-28(35,23(32)16-30)17-37-22-11-10-21(29)25-20(22)9-12-24(33)31(25)15-18-5-7-19(36-4)8-6-18/h5-8,10-11,23,32,35H,9,12-17H2,1-4H3/t23-,28-/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate has a molecular weight of 547.05 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 140808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).