dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate

C48H58N6O14 — CID 139139654

IUPACdimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate
SMILESCCOc1ccnc([C@H]2C(C(=O)OC)=C(O)[C@@H](C(=O)OC)[C@H](c3cc(OCC)ccn3)N2C)c1.CCOc1ccnc([C@H]2C(C(=O)OC)=C(O)[C@@H](C(=O)OC)[C@H](c3cc(OCC)ccn3)N2C)c1
InChIInChI=1S/2C24H29N3O7/c2*1-6-33-14-8-10-25-16(12-14)20-18(23(29)31-4)22(28)19(24(30)32-5)21(27(20)3)17-13-15(34-7-2)9-11-26-17/h2*8-13,18,20-21,28H,6-7H2,1-5H3/t2*18-,20-,21-/m00/s1
InChIKeyRHILIOANLMKHNK-MXRKPEAQSA-N
MW943.02 g/mol
LogP5.55
Rot. Bonds16

About dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate

dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate (PubChem CID 139139654) has the molecular formula C48H58N6O14 and a molecular weight of 943.02 g/mol. Its IUPAC name is dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate
PubChem CID139139654
Molecular FormulaC48H58N6O14
Molecular Weight943.02 g/mol
Exact Mass942.40
IUPAC Namedimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate
SMILESCCOc1ccnc([C@H]2C(C(=O)OC)=C(O)[C@@H](C(=O)OC)[C@H](c3cc(OCC)ccn3)N2C)c1.CCOc1ccnc([C@H]2C(C(=O)OC)=C(O)[C@@H](C(=O)OC)[C@H](c3cc(OCC)ccn3)N2C)c1
InChIInChI=1S/2C24H29N3O7/c2*1-6-33-14-8-10-25-16(12-14)20-18(23(29)31-4)22(28)19(24(30)32-5)21(27(20)3)17-13-15(34-7-2)9-11-26-17/h2*8-13,18,20-21,28H,6-7H2,1-5H3/t2*18-,20-,21-/m00/s1
InChIKeyRHILIOANLMKHNK-MXRKPEAQSA-N
XLogP5.55
TPSA240.62 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.02
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate (CID 139139654) is dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate is CCOc1ccnc([C@H]2C(C(=O)OC)=C(O)[C@@H](C(=O)OC)[C@H](c3cc(OCC)ccn3)N2C)c1.CCOc1ccnc([C@H]2C(C(=O)OC)=C(O)[C@@H](C(=O)OC)[C@H](c3cc(OCC)ccn3)N2C)c1.
What is the InChIKey of dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate?
The InChIKey is RHILIOANLMKHNK-MXRKPEAQSA-N. The full InChI is InChI=1S/2C24H29N3O7/c2*1-6-33-14-8-10-25-16(12-14)20-18(23(29)31-4)22(28)19(24(30)32-5)21(27(20)3)17-13-15(34-7-2)9-11-26-17/h2*8-13,18,20-21,28H,6-7H2,1-5H3/t2*18-,20-,21-/m00/s1.
What are the key properties of dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate?
dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate has a molecular weight of 943.02 g/mol, XLogP of 5.55, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,6R)-2,6-bis(4-ethoxy-2-pyridinyl)-4-hydroxy-1-methyl-3,6-dihydro-2H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 139139654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).