(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C21H21N3O3 — CID 133138456

IUPAC(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc2c(C)cc(N3C[C@H](C(=O)O)[C@@H](c4cccnc4)C3)nc12
InChIInChI=1S/C21H21N3O3/c1-13-9-19(23-20-15(13)6-3-7-18(20)27-2)24-11-16(17(12-24)21(25)26)14-5-4-8-22-10-14/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyGSSNORGJAZUCGT-SJORKVTESA-N
MW363.42 g/mol
LogP3.25
Rot. Bonds4

About (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 133138456) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID133138456
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc2c(C)cc(N3C[C@H](C(=O)O)[C@@H](c4cccnc4)C3)nc12
InChIInChI=1S/C21H21N3O3/c1-13-9-19(23-20-15(13)6-3-7-18(20)27-2)24-11-16(17(12-24)21(25)26)14-5-4-8-22-10-14/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyGSSNORGJAZUCGT-SJORKVTESA-N
XLogP3.25
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6S)-4-(8-methoxy-4-methylquinolin-2-yl)-2,6-dimethylmorpholine
CID 27271146
8-methoxy-4-methyl-2-piperazin-1-ylquinoline;oxalic acid
CID 75464988
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098399
8-methoxy-4-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline
CID 23931520
(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70762104
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 72885364
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 133111386
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
(3aR,5R,6R,7aS)-6-(4-fluorophenoxy)-2-(8-methoxy-4-methylquinolin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671811
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 133138456) is (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is COc1cccc2c(C)cc(N3C[C@H](C(=O)O)[C@@H](c4cccnc4)C3)nc12.
What is the InChIKey of (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is GSSNORGJAZUCGT-SJORKVTESA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-9-19(23-20-15(13)6-3-7-18(20)27-2)24-11-16(17(12-24)21(25)26)14-5-4-8-22-10-14/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133138456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).