ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

C21H30N4O5 — CID 5260796

IUPACethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)CC(=O)N1CCc2nc(C)nc(N3CCC(C(=O)OCC)CC3)c2C1
InChIInChI=1S/C21H30N4O5/c1-4-29-19(27)12-18(26)25-11-8-17-16(13-25)20(23-14(3)22-17)24-9-6-15(7-10-24)21(28)30-5-2/h15H,4-13H2,1-3H3
InChIKeyXCXXQUSCVJLYNI-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.40
Rot. Bonds6

About ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 5260796) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID5260796
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nameethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)CC(=O)N1CCc2nc(C)nc(N3CCC(C(=O)OCC)CC3)c2C1
InChIInChI=1S/C21H30N4O5/c1-4-29-19(27)12-18(26)25-11-8-17-16(13-25)20(23-14(3)22-17)24-9-6-15(7-10-24)21(28)30-5-2/h15H,4-13H2,1-3H3
InChIKeyXCXXQUSCVJLYNI-UHFFFAOYSA-N
XLogP1.40
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-oxobutanoate
CID 7347691
ethyl 2-[(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)amino]acetate
CID 5260770
[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
CID 5260777
1-[4-(2,6-dimethylmorpholin-4-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 42786456
ethyl (3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidine-3-carboxylate
CID 133472617
N-cyclohexyl-2-methyl-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42788673
ethyl 3-(4-morpholin-4-yl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropanoate
CID 5260903
1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42786598
1-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)hexan-1-one
CID 7283607
N-(2,6-dichlorophenyl)-2-methyl-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42788680
N-cyclohexyl-2-methyl-4-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42788681
N-(4-ethylphenyl)-2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7238756

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 5260796) is ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)CC(=O)N1CCc2nc(C)nc(N3CCC(C(=O)OCC)CC3)c2C1.
What is the InChIKey of ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is XCXXQUSCVJLYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-4-29-19(27)12-18(26)25-11-8-17-16(13-25)20(23-14(3)22-17)24-9-6-15(7-10-24)21(28)30-5-2/h15H,4-13H2,1-3H3.
What are the key properties of ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3-ethoxy-3-oxopropanoyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 5260796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).