8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

C31H32N6O6 — CID 90671547

IUPAC8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)CC3)nc21
InChIInChI=1S/C31H32N6O6/c1-2-35-19-24(29(40)41)26(38)23-18-32-30(34-27(23)35)37-15-13-36(14-16-37)28(39)25(17-21-9-5-3-6-10-21)33-31(42)43-20-22-11-7-4-8-12-22/h3-12,18-19,25H,2,13-17,20H2,1H3,(H,33,42)(H,40,41)/t25-/m0/s1
InChIKeyCEUOREXMVPENAW-VWLOTQADSA-N
MW584.63 g/mol
LogP2.70
Rot. Bonds9

About 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid

8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90671547) has the molecular formula C31H32N6O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90671547
Molecular FormulaC31H32N6O6
Molecular Weight584.63 g/mol
Exact Mass584.24
IUPAC Name8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)CC3)nc21
InChIInChI=1S/C31H32N6O6/c1-2-35-19-24(29(40)41)26(38)23-18-32-30(34-27(23)35)37-15-13-36(14-16-37)28(39)25(17-21-9-5-3-6-10-21)33-31(42)43-20-22-11-7-4-8-12-22/h3-12,18-19,25H,2,13-17,20H2,1H3,(H,33,42)(H,40,41)/t25-/m0/s1
InChIKeyCEUOREXMVPENAW-VWLOTQADSA-N
XLogP2.70
TPSA146.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[1-(4-chlorophenyl)ethylcarbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 4976540
benzyl N-[1-[4-(diethylcarbamoyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46432147
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
8-ethyl-5-oxo-2-[4-[[4-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 45484132
1-ethyl-6-fluoro-4-oxo-7-[4-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 86276134
1-ethyl-6-fluoro-4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 122676814
benzyl N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74307056
methyl 2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-3-phenylpropanoate
CID 85081023
2-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 98065056
2-[4-[2-(2-bicyclo[2.2.1]heptanyl)ethanethioyl]piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 158052632
8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylate
CID 4248600
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 90671547) is 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)CC3)nc21.
What is the InChIKey of 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is CEUOREXMVPENAW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32N6O6/c1-2-35-19-24(29(40)41)26(38)23-18-32-30(34-27(23)35)37-15-13-36(14-16-37)28(39)25(17-21-9-5-3-6-10-21)33-31(42)43-20-22-11-7-4-8-12-22/h3-12,18-19,25H,2,13-17,20H2,1H3,(H,33,42)(H,40,41)/t25-/m0/s1.
What are the key properties of 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 584.63 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-2-[4-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90671547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).