3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

C24H28ClN3O3 — CID 89431775

IUPAC3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ccc3cc(Cl)ccc3n2)C1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C24H28ClN3O3/c25-17-2-3-18-14(9-17)1-4-20(26-18)27-19-5-6-28(23(29)30)22(19)21-15-7-13-8-16(21)12-24(31,10-13)11-15/h1-4,9,13,15-16,19,21-22,31H,5-8,10-12H2,(H,26,27)(H,29,30)/t13?,15-,16+,19?,21?,22?,24?
InChIKeyZWEJUWNAUABBJS-MQUKOLEASA-N
MW441.96 g/mol
LogP4.61
Rot. Bonds3

About 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid

3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (PubChem CID 89431775) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
PubChem CID89431775
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ccc3cc(Cl)ccc3n2)C1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C24H28ClN3O3/c25-17-2-3-18-14(9-17)1-4-20(26-18)27-19-5-6-28(23(29)30)22(19)21-15-7-13-8-16(21)12-24(31,10-13)11-15/h1-4,9,13,15-16,19,21-22,31H,5-8,10-12H2,(H,26,27)(H,29,30)/t13?,15-,16+,19?,21?,22?,24?
InChIKeyZWEJUWNAUABBJS-MQUKOLEASA-N
XLogP4.61
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

(2R)-3-[(5-carbamoyl-3-chloro-2-pyridinyl)amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431877
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431830
3-[[5-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]-2-[(1R,3S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431829
(2R)-3-[[3-(tert-butylcarbamoyl)-5-chloro-2-pyridinyl]amino]-2-[(1S)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431714
2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
CID 89431759
(2R)-2-[(1S)-5-carbamoyl-2-adamantyl]-3-[(2,6-dimethylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
CID 89431794
2-[(1R,3S)-5-carbamoyl-2-adamantyl]-3-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431848
1-amino-N-(6-chloroquinolin-2-yl)piperidine-4-carboxamide
CID 166158823
(3R)-2-(3-ethoxycarbonyl-9-bicyclo[3.3.1]nonanyl)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylic acid
CID 67155556
4-[(7-chloroquinolin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 122059980
8-chloro-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)dibenzofuran-2-carboxamide
CID 71053776
6-chloro-N-[(1S,4S)-1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl]-9H-carbazole-3-carboxamide
CID 71053824

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid (CID 89431775) is 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Nc2ccc3cc(Cl)ccc3n2)C1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZWEJUWNAUABBJS-MQUKOLEASA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-17-2-3-18-14(9-17)1-4-20(26-18)27-19-5-6-28(23(29)30)22(19)21-15-7-13-8-16(21)12-24(31,10-13)11-15/h1-4,9,13,15-16,19,21-22,31H,5-8,10-12H2,(H,26,27)(H,29,30)/t13?,15-,16+,19?,21?,22?,24?.
What are the key properties of 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid?
3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid has a molecular weight of 441.96 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).