(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid

C22H19NO4 — CID 25107980

IUPAC(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C22H19NO4/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1
InChIKeyWOCRAFLVZISOQN-SFHVURJKSA-N
MW361.40 g/mol
LogP3.49
Rot. Bonds4

About (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid

(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 25107980) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID25107980
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C22H19NO4/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1
InChIKeyWOCRAFLVZISOQN-SFHVURJKSA-N
XLogP3.49
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 144746410
methyl (2R,3R)-8-cyclopropyl-2-methyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 16732067
(3R)-8-cyclopropyl-N-ethoxy-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 175870936
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86280664
(3R)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-pyridin-3-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86344556
(3R)-8-cyclopropyl-N-(3-ethylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86345112
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 123551362
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 46901429
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 123701508
(3R)-8-cyclopropyl-N-(3-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 86344926
8-cyclopropyl-7-[(4-ethoxynaphthalen-1-yl)methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 130298132
8-acetamido-7-(naphthalen-1-ylmethyl)-5-oxo-N-phenyl-1-sulfanylidene-2,3-dihydroindolizine-3-carboxamide
CID 175333524

Frequently Asked Questions

What is the IUPAC name of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid (CID 25107980) is (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1COc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is WOCRAFLVZISOQN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19NO4/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26/h1-7,11,14,18H,8-10,12H2,(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid?
(3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 25107980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).