2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate

C22H37N3O6 — CID 135004643

IUPAC2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate
SMILESCCOC(=O)[C@@H]1N(C(C)C)[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OC)=CN(C)[C@H]2N1C(C)C
InChIInChI=1S/C22H37N3O6/c1-9-30-21(27)17-16-11-15(20(26)29-8)12-23(7)18(16)25(14(5)6)19(22(28)31-10-2)24(17)13(3)4/h12-14,16-19H,9-11H2,1-8H3/t16-,17+,18-,19+/m0/s1
InChIKeyLPCFWYITSHPRQQ-ZSYWTGECSA-N
MW439.55 g/mol
LogP1.58
Rot. Bonds7

About 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate

2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate (PubChem CID 135004643) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate.

Molecular Properties

Compound Name2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate
PubChem CID135004643
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC Name2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate
SMILESCCOC(=O)[C@@H]1N(C(C)C)[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OC)=CN(C)[C@H]2N1C(C)C
InChIInChI=1S/C22H37N3O6/c1-9-30-21(27)17-16-11-15(20(26)29-8)12-23(7)18(16)25(14(5)6)19(22(28)31-10-2)24(17)13(3)4/h12-14,16-19H,9-11H2,1-8H3/t16-,17+,18-,19+/m0/s1
InChIKeyLPCFWYITSHPRQQ-ZSYWTGECSA-N
XLogP1.58
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate with MolForge

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Related Compounds

5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
CID 135002221
5-O-ethyl 3-O-methyl (4aS,5R,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
CID 135002893
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361729
methyl (2S,3S)-1-methyl-2,3-di(piperidin-1-yl)-3,4-dihydro-2H-pyridine-5-carboxylate
CID 100954210
diethyl (2R,4R,4aS,8aS)-1,3-dibenzyl-6-cyano-8-methyl-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4-dicarboxylate
CID 135004667
methyl (2R,3S)-3-chloro-2-(2,5-dioxopyrrolidin-1-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 10708384
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate;methoxyethane
CID 171623848
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate
CID 171623849

Frequently Asked Questions

What is the IUPAC name of 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate?
The IUPAC name of 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate (CID 135004643) is 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate.
What is the SMILES notation for 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate?
The canonical SMILES for 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate is CCOC(=O)[C@@H]1N(C(C)C)[C@@H](C(=O)OCC)[C@@H]2CC(C(=O)OC)=CN(C)[C@H]2N1C(C)C.
What is the InChIKey of 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate?
The InChIKey is LPCFWYITSHPRQQ-ZSYWTGECSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-9-30-21(27)17-16-11-15(20(26)29-8)12-23(7)18(16)25(14(5)6)19(22(28)31-10-2)24(17)13(3)4/h12-14,16-19H,9-11H2,1-8H3/t16-,17+,18-,19+/m0/s1.
What are the key properties of 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate?
2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate has a molecular weight of 439.55 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate is sourced from PubChem (CID 135004643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).