(1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C28H24N6O6 — CID 12001431

IUPAC(1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C1CCc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4nccc4n3)cc2N1
InChIInChI=1S/C28H24N6O6/c35-22-11-17-10-16(28(39)40)3-5-18(17)25(22)33-27(38)21-12-20(31-23-7-8-30-34(21)23)26(37)29-13-14-1-2-15-4-6-24(36)32-19(15)9-14/h1-3,5,7-10,12,22,25,35H,4,6,11,13H2,(H,29,37)(H,32,36)(H,33,38)(H,39,40)/t22-,25+/m0/s1
InChIKeyKFDYRQDJHPVXSG-WIOPSUGQSA-N
MW540.54 g/mol
LogP1.63
Rot. Bonds6

About (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001431) has the molecular formula C28H24N6O6 and a molecular weight of 540.54 g/mol. Its IUPAC name is (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001431
Molecular FormulaC28H24N6O6
Molecular Weight540.54 g/mol
Exact Mass540.18
IUPAC Name(1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C1CCc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4nccc4n3)cc2N1
InChIInChI=1S/C28H24N6O6/c35-22-11-17-10-16(28(39)40)3-5-18(17)25(22)33-27(38)21-12-20(31-23-7-8-30-34(21)23)26(37)29-13-14-1-2-15-4-6-24(36)32-19(15)9-14/h1-3,5,7-10,12,22,25,35H,4,6,11,13H2,(H,29,37)(H,32,36)(H,33,38)(H,39,40)/t22-,25+/m0/s1
InChIKeyKFDYRQDJHPVXSG-WIOPSUGQSA-N
XLogP1.63
TPSA175.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.54
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001431) is (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is O=C1CCc2ccc(CNC(=O)c3cc(C(=O)N[C@@H]4c5ccc(C(=O)O)cc5C[C@@H]4O)n4nccc4n3)cc2N1.
What is the InChIKey of (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is KFDYRQDJHPVXSG-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H24N6O6/c35-22-11-17-10-16(28(39)40)3-5-18(17)25(22)33-27(38)21-12-20(31-23-7-8-30-34(21)23)26(37)29-13-14-1-2-15-4-6-24(36)32-19(15)9-14/h1-3,5,7-10,12,22,25,35H,4,6,11,13H2,(H,29,37)(H,32,36)(H,33,38)(H,39,40)/t22-,25+/m0/s1.
What are the key properties of (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 540.54 g/mol, XLogP of 1.63, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-hydroxy-1-[[5-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).