ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen

C25H29NO5 — CID 162519189

IUPACethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
SMILESC.CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1ccccc1OCc1ccccc1.[H][H]
InChIInChI=1S/C24H23NO5.CH4.H2/c1-3-28-23(26)20-15(2)25-18-14-30-24(27)22(18)21(20)17-11-7-8-12-19(17)29-13-16-9-5-4-6-10-16;;/h4-12,21,25H,3,13-14H2,1-2H3;1H4;1H/t21-;;/m0../s1
InChIKeyJEGTXELYRYKDMQ-FGJQBABTSA-N
MW423.51 g/mol
LogP4.48
Rot. Bonds6

About ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen

ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen (PubChem CID 162519189) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen.

Molecular Properties

Compound Nameethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
PubChem CID162519189
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen
SMILESC.CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1ccccc1OCc1ccccc1.[H][H]
InChIInChI=1S/C24H23NO5.CH4.H2/c1-3-28-23(26)20-15(2)25-18-14-30-24(27)22(18)21(20)17-11-7-8-12-19(17)29-13-16-9-5-4-6-10-16;;/h4-12,21,25H,3,13-14H2,1-2H3;1H4;1H/t21-;;/m0../s1
InChIKeyJEGTXELYRYKDMQ-FGJQBABTSA-N
XLogP4.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen?
The IUPAC name of ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen (CID 162519189) is ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen.
What is the SMILES notation for ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen?
The canonical SMILES for ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen is C.CCOC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1ccccc1OCc1ccccc1.[H][H].
What is the InChIKey of ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen?
The InChIKey is JEGTXELYRYKDMQ-FGJQBABTSA-N. The full InChI is InChI=1S/C24H23NO5.CH4.H2/c1-3-28-23(26)20-15(2)25-18-14-30-24(27)22(18)21(20)17-11-7-8-12-19(17)29-13-16-9-5-4-6-10-16;;/h4-12,21,25H,3,13-14H2,1-2H3;1H4;1H/t21-;;/m0../s1.
What are the key properties of ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen?
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen has a molecular weight of 423.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methane;molecular hydrogen is sourced from PubChem (CID 162519189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).