ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate

C21H20N2O5 — CID 129189492

IUPACethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1[C@H]2c1cc(Oc2ccnc3c2CCC(=O)N3)ccc1O
InChIInChI=1S/C21H20N2O5/c1-2-27-20(26)21-10-14(21)18(21)13-9-11(3-5-15(13)24)28-16-7-8-22-19-12(16)4-6-17(25)23-19/h3,5,7-9,14,18,24H,2,4,6,10H2,1H3,(H,22,23,25)/t14-,18+,21-/m0/s1
InChIKeyXWTBCGXCXJJGLY-HLLQZAQXSA-N
MW380.40 g/mol
LogP3.13
Rot. Bonds5

About ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate

ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate (PubChem CID 129189492) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate
PubChem CID129189492
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1[C@H]2c1cc(Oc2ccnc3c2CCC(=O)N3)ccc1O
InChIInChI=1S/C21H20N2O5/c1-2-27-20(26)21-10-14(21)18(21)13-9-11(3-5-15(13)24)28-16-7-8-22-19-12(16)4-6-17(25)23-19/h3,5,7-9,14,18,24H,2,4,6,10H2,1H3,(H,22,23,25)/t14-,18+,21-/m0/s1
InChIKeyXWTBCGXCXJJGLY-HLLQZAQXSA-N
XLogP3.13
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate (CID 129189492) is ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate is CCOC(=O)[C@@]12C[C@H]1[C@H]2c1cc(Oc2ccnc3c2CCC(=O)N3)ccc1O.
What is the InChIKey of ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate?
The InChIKey is XWTBCGXCXJJGLY-HLLQZAQXSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-27-20(26)21-10-14(21)18(21)13-9-11(3-5-15(13)24)28-16-7-8-22-19-12(16)4-6-17(25)23-19/h3,5,7-9,14,18,24H,2,4,6,10H2,1H3,(H,22,23,25)/t14-,18+,21-/m0/s1.
What are the key properties of ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate?
ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S)-2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]bicyclo[1.1.0]butane-1-carboxylate is sourced from PubChem (CID 129189492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).