ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate

C21H22N2O5 — CID 149053034

About ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate

ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate (PubChem CID 149053034) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate
• PubChem CID: 149053034
• Molecular Formula: C21H22N2O5
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.15
• IUPAC Name: ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C)[C@H]1c1cc(Oc2ccnc3c2CCC(=O)N3)ccc1O
• InChI: InChI=1S/C21H22N2O5/c1-3-27-21(26)19-11(2)18(19)14-10-12(4-6-15(14)24)28-16-8-9-22-20-13(16)5-7-17(25)23-20/h4,6,8-11,18-19,24H,3,5,7H2,1-2H3,(H,22,23,25)/t11-,18-,19+/m0/s1
• InChIKey: QKEMQRNCFUNJTM-KQPNJSLMSA-N
• XLogP: 3.38
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate?

The IUPAC name of ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate (CID 149053034) is ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate.

What is the SMILES notation for ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate?

The canonical SMILES for ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](C)[C@H]1c1cc(Oc2ccnc3c2CCC(=O)N3)ccc1O.

What is the InChIKey of ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate?

The InChIKey is QKEMQRNCFUNJTM-KQPNJSLMSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-27-21(26)19-11(2)18(19)14-10-12(4-6-15(14)24)28-16-8-9-22-20-13(16)5-7-17(25)23-20/h4,6,8-11,18-19,24H,3,5,7H2,1-2H3,(H,22,23,25)/t11-,18-,19+/m0/s1.

What are the key properties of ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate?

ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 149053034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).