(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

C22H22N2O4 — CID 70727175

IUPAC(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2cc(CN3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)c(=O)[nH]c2c1
InChIInChI=1S/C22H22N2O4/c1-28-17-8-7-15-9-16(21(25)23-20(15)10-17)11-24-12-18(19(13-24)22(26)27)14-5-3-2-4-6-14/h2-10,18-19H,11-13H2,1H3,(H,23,25)(H,26,27)/t18-,19+/m0/s1
InChIKeyAZVMESRQXQMGBB-RBUKOAKNSA-N
MW378.43 g/mol
LogP2.84
Rot. Bonds5

About (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70727175) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70727175
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc2cc(CN3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)c(=O)[nH]c2c1
InChIInChI=1S/C22H22N2O4/c1-28-17-8-7-15-9-16(21(25)23-20(15)10-17)11-24-12-18(19(13-24)22(26)27)14-5-3-2-4-6-14/h2-10,18-19H,11-13H2,1H3,(H,23,25)(H,26,27)/t18-,19+/m0/s1
InChIKeyAZVMESRQXQMGBB-RBUKOAKNSA-N
XLogP2.84
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

3-(1,3-dihydroisoindol-2-ylmethyl)-7-methoxy-1H-quinolin-2-one
CID 56702753
4-[(3S)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97209780
3-[[4-(3-hydroxyphenyl)piperidin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 56719260
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
3-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 110363209
7-methoxy-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1H-quinolin-2-one
CID 110363214
7-methoxy-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 56714788
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
benzyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7447354
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 652123
7-methoxy-3-[[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 95210664

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70727175) is (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is COc1ccc2cc(CN3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)c(=O)[nH]c2c1.
What is the InChIKey of (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is AZVMESRQXQMGBB-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-17-8-7-15-9-16(21(25)23-20(15)10-17)11-24-12-18(19(13-24)22(26)27)14-5-3-2-4-6-14/h2-10,18-19H,11-13H2,1H3,(H,23,25)(H,26,27)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70727175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).