(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C18H21N3O3 — CID 122112103

IUPAC(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(N(C)C)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-11-9-21(10-14(11)18(23)24)17(22)13-8-16(20(2)3)19-15-7-5-4-6-12(13)15/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyJSGUWGVQBIPTLS-BXUZGUMPSA-N
MW327.38 g/mol
LogP2.09
Rot. Bonds3

About (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112103) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112103
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(N(C)C)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C18H21N3O3/c1-11-9-21(10-14(11)18(23)24)17(22)13-8-16(20(2)3)19-15-7-5-4-6-12(13)15/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t11-,14-/m1/s1
InChIKeyJSGUWGVQBIPTLS-BXUZGUMPSA-N
XLogP2.09
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952992
(3S,4S)-4-methyl-1-(2-propan-2-ylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952970
(3,4-dimethylpyrrolidin-1-yl)-[2-(methylamino)quinolin-4-yl]methanone
CID 79179423
[2-[cyclohexyl(methyl)amino]quinolin-4-yl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92760503
[2-(dimethylamino)quinolin-4-yl]-[(2R,3S,5R)-3,5-dimethyl-2-phenylmorpholin-4-yl]methanone
CID 97347863
7-[2-(dimethylamino)quinoline-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154842205
(2R,3S)-4-[2-(dimethylamino)quinoline-4-carbonyl]-2-methylmorpholine-3-carboxamide
CID 122133427
[2-(dimethylamino)quinolin-4-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698521
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
(2,6-dimethylmorpholin-4-yl)-(2-phenylquinolin-4-yl)methanone
CID 2873550
(2S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methoxypyrrolidine-2-carboxamide
CID 128984082

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112103) is (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc(N(C)C)nc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JSGUWGVQBIPTLS-BXUZGUMPSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-9-21(10-14(11)18(23)24)17(22)13-8-16(20(2)3)19-15-7-5-4-6-12(13)15/h4-8,11,14H,9-10H2,1-3H3,(H,23,24)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).