methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate

C23H22N2O5 — CID 170508054

IUPACmethyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(C(=O)N2CCc3oc(Cc4ccccc4)nc3C2)c1
InChIInChI=1S/C23H22N2O5/c1-28-18-12-16(11-17(13-18)23(27)29-2)22(26)25-9-8-20-19(14-25)24-21(30-20)10-15-6-4-3-5-7-15/h3-7,11-13H,8-10,14H2,1-2H3
InChIKeyPBKUFBIXGQCFEZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate

methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate (PubChem CID 170508054) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate
PubChem CID170508054
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)cc(C(=O)N2CCc3oc(Cc4ccccc4)nc3C2)c1
InChIInChI=1S/C23H22N2O5/c1-28-18-12-16(11-17(13-18)23(27)29-2)22(26)25-9-8-20-19(14-25)24-21(30-20)10-15-6-4-3-5-7-15/h3-7,11-13H,8-10,14H2,1-2H3
InChIKeyPBKUFBIXGQCFEZ-UHFFFAOYSA-N
XLogP3.26
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate with MolForge

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Related Compounds

(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 169413708
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(5-methyl-3-pyridinyl)methanone
CID 169414628
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(hydroxymethyl)phenyl]methanone
CID 171907629
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 169415595
2-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-1,6-dimethylpyridin-4-one
CID 170507208
6-methyl-4-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
CID 170502130
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[3-(pyrrolidin-3-ylmethyl)phenyl]methanone;hydrochloride
CID 171710977
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 170510904
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 169411306
2-benzyl-5-methylsulfonyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 169416004
[2-(2-aminoethoxy)-4-methoxyphenyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506166
methyl 3-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)benzoate
CID 162637455

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate?
The IUPAC name of methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate (CID 170508054) is methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate.
What is the SMILES notation for methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate?
The canonical SMILES for methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate is COC(=O)c1cc(OC)cc(C(=O)N2CCc3oc(Cc4ccccc4)nc3C2)c1.
What is the InChIKey of methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate?
The InChIKey is PBKUFBIXGQCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-18-12-16(11-17(13-18)23(27)29-2)22(26)25-9-8-20-19(14-25)24-21(30-20)10-15-6-4-3-5-7-15/h3-7,11-13H,8-10,14H2,1-2H3.
What are the key properties of methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate?
methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate has a molecular weight of 406.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-5-methoxybenzoate is sourced from PubChem (CID 170508054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).