2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid

C23H28N4O3 — CID 89431759

IUPAC2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ncnc3ccccc23)C1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C23H28N4O3/c28-22(29)27-6-5-18(26-21-16-3-1-2-4-17(16)24-12-25-21)20(27)19-14-7-13-8-15(19)11-23(30,9-13)10-14/h1-4,12-15,18-20,30H,5-11H2,(H,28,29)(H,24,25,26)/t13?,14-,15+,18?,19?,20?,23?
InChIKeyZNFHRSUEHGCTEX-HPKJQKPFSA-N
MW408.50 g/mol
LogP3.35
Rot. Bonds3

About 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid

2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid (PubChem CID 89431759) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
PubChem CID89431759
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ncnc3ccccc23)C1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C23H28N4O3/c28-22(29)27-6-5-18(26-21-16-3-1-2-4-17(16)24-12-25-21)20(27)19-14-7-13-8-15(19)11-23(30,9-13)10-14/h1-4,12-15,18-20,30H,5-11H2,(H,28,29)(H,24,25,26)/t13?,14-,15+,18?,19?,20?,23?
InChIKeyZNFHRSUEHGCTEX-HPKJQKPFSA-N
XLogP3.35
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[(6-chloroquinolin-2-yl)amino]-2-[(1S,3R)-5-hydroxy-2-adamantyl]pyrrolidine-1-carboxylic acid
CID 89431775
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)-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
N-(3-tricyclo[3.2.1.02,4]octanyl)quinazolin-4-amine
CID 103765143
(2R)-2-(5-carbamoyl-2-adamantyl)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 89431730
(2S)-2-[(quinazolin-4-ylamino)methyl]piperidine-1-carboxylic acid
CID 67089806
2-methyl-1-[4-(quinazolin-4-ylamino)piperidin-1-yl]propan-1-one
CID 39165581
4-(quinazolin-4-ylamino)cyclohexane-1-carboxamide
CID 61043396
N-(2,4-dimethylcyclohexyl)quinazolin-4-amine
CID 63994918

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid (CID 89431759) is 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Nc2ncnc3ccccc23)C1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is ZNFHRSUEHGCTEX-HPKJQKPFSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-22(29)27-6-5-18(26-21-16-3-1-2-4-17(16)24-12-25-21)20(27)19-14-7-13-8-15(19)11-23(30,9-13)10-14/h1-4,12-15,18-20,30H,5-11H2,(H,28,29)(H,24,25,26)/t13?,14-,15+,18?,19?,20?,23?.
What are the key properties of 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid?
2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-5-hydroxy-2-adamantyl]-3-(quinazolin-4-ylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89431759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).