methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate

C21H19N5O4 — CID 159655392

IUPACmethyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)c2ncccc12)C(=O)OC
InChIInChI=1S/C21H19N5O4/c1-22-15(20(28)30-2)10-12-5-6-17(18-13(12)4-3-8-24-18)26-19(27)14-7-9-23-11-16(14)25-21(26)29/h3-9,11,15,22H,10H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyACHPZRAQWOKREJ-HNNXBMFYSA-N
MW405.41 g/mol
LogP0.93
Rot. Bonds5

About methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate

methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate (PubChem CID 159655392) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate
PubChem CID159655392
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Namemethyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate
SMILESCN[C@@H](Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)c2ncccc12)C(=O)OC
InChIInChI=1S/C21H19N5O4/c1-22-15(20(28)30-2)10-12-5-6-17(18-13(12)4-3-8-24-18)26-19(27)14-7-9-23-11-16(14)25-21(26)29/h3-9,11,15,22H,10H2,1-2H3,(H,25,29)/t15-/m0/s1
InChIKeyACHPZRAQWOKREJ-HNNXBMFYSA-N
XLogP0.93
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(tritylamino)propanoic acid
CID 146567334
(2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146614790
(2S)-3-[8-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]quinolin-5-yl]-2-(tritylamino)propanoic acid
CID 146566844
2-phenylethyl (2S)-2-[(2-fluoro-6-methyl-4-morpholin-4-ylbenzoyl)amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146615271
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
3-pentan-3-yl-1H-pyrido[3,4-d]pyrimidine-2,4-dione
CID 167006247
2-methylpropyl 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146615032
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
CID 146566620
[(2S)-butan-2-yl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146614475
[2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 146567263
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
CID 146614379
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-(methylamino)propanoate;hydrochloride
CID 69317062

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate?
The IUPAC name of methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate (CID 159655392) is methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate is CN[C@@H](Cc1ccc(-n2c(=O)[nH]c3cnccc3c2=O)c2ncccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate?
The InChIKey is ACHPZRAQWOKREJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-22-15(20(28)30-2)10-12-5-6-17(18-13(12)4-3-8-24-18)26-19(27)14-7-9-23-11-16(14)25-21(26)29/h3-9,11,15,22H,10H2,1-2H3,(H,25,29)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate?
methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate has a molecular weight of 405.41 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[8-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-(methylamino)propanoate is sourced from PubChem (CID 159655392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).