(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid

C24H22N2O4 — CID 25138241

IUPAC(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESCc1cc(COc2ccc(C3C[C@@]4(C[C@@H]4C(=O)O)C(=O)N3)cc2)c2ccccc2n1
InChIInChI=1S/C24H22N2O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)21-12-24(23(29)26-21)11-19(24)22(27)28/h2-10,19,21H,11-13H2,1H3,(H,26,29)(H,27,28)/t19-,21?,24-/m1/s1
InChIKeyUULCKRRPZZHFCH-PBFVZKOQSA-N
MW402.45 g/mol
LogP3.77
Rot. Bonds5

About (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid

(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid (PubChem CID 25138241) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
PubChem CID25138241
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESCc1cc(COc2ccc(C3C[C@@]4(C[C@@H]4C(=O)O)C(=O)N3)cc2)c2ccccc2n1
InChIInChI=1S/C24H22N2O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)21-12-24(23(29)26-21)11-19(24)22(27)28/h2-10,19,21H,11-13H2,1H3,(H,26,29)(H,27,28)/t19-,21?,24-/m1/s1
InChIKeyUULCKRRPZZHFCH-PBFVZKOQSA-N
XLogP3.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid (CID 25138241) is (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid is Cc1cc(COc2ccc(C3C[C@@]4(C[C@@H]4C(=O)O)C(=O)N3)cc2)c2ccccc2n1.
What is the InChIKey of (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is UULCKRRPZZHFCH-PBFVZKOQSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)21-12-24(23(29)26-21)11-19(24)22(27)28/h2-10,19,21H,11-13H2,1H3,(H,26,29)(H,27,28)/t19-,21?,24-/m1/s1.
What are the key properties of (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid?
(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 25138241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).