methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate

C18H17Cl2N3O2 — CID 10691032

IUPACmethyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N[C@@H](c2cccnc2Cl)C[C@H]1c1cccnc1Cl
InChIInChI=1S/C18H17Cl2N3O2/c1-10-15(18(24)25-2)13(11-5-3-7-21-16(11)19)9-14(23-10)12-6-4-8-22-17(12)20/h3-8,13-14,23H,9H2,1-2H3/t13-,14+/m0/s1
InChIKeyVEOXSYVSHURYRC-UONOGXRCSA-N
MW378.26 g/mol
LogP4.05
Rot. Bonds3

About methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate

methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate (PubChem CID 10691032) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
PubChem CID10691032
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Namemethyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N[C@@H](c2cccnc2Cl)C[C@H]1c1cccnc1Cl
InChIInChI=1S/C18H17Cl2N3O2/c1-10-15(18(24)25-2)13(11-5-3-7-21-16(11)19)9-14(23-10)12-6-4-8-22-17(12)20/h3-8,13-14,23H,9H2,1-2H3/t13-,14+/m0/s1
InChIKeyVEOXSYVSHURYRC-UONOGXRCSA-N
XLogP4.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate (CID 10691032) is methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate is COC(=O)C1=C(C)N[C@@H](c2cccnc2Cl)C[C@H]1c1cccnc1Cl.
What is the InChIKey of methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate?
The InChIKey is VEOXSYVSHURYRC-UONOGXRCSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c1-10-15(18(24)25-2)13(11-5-3-7-21-16(11)19)9-14(23-10)12-6-4-8-22-17(12)20/h3-8,13-14,23H,9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate?
methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate has a molecular weight of 378.26 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2,4-bis(2-chloro-3-pyridinyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 10691032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).