methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate

C25H25N3O3 — CID 54731327

IUPACmethyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(O)C[C@H](c2ccccn2)N(Cc2ccc(C)cc2)[C@@H]1c1ccccn1
InChIInChI=1S/C25H25N3O3/c1-17-9-11-18(12-10-17)16-28-21(19-7-3-5-13-26-19)15-22(29)23(25(30)31-2)24(28)20-8-4-6-14-27-20/h3-14,21,24,29H,15-16H2,1-2H3/t21-,24-/m1/s1
InChIKeyPBOXSQJFVSURPD-ZJSXRUAMSA-N
MW415.49 g/mol
LogP4.46
Rot. Bonds5

About methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 54731327) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID54731327
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Namemethyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(O)C[C@H](c2ccccn2)N(Cc2ccc(C)cc2)[C@@H]1c1ccccn1
InChIInChI=1S/C25H25N3O3/c1-17-9-11-18(12-10-17)16-28-21(19-7-3-5-13-26-19)15-22(29)23(25(30)31-2)24(28)20-8-4-6-14-27-20/h3-14,21,24,29H,15-16H2,1-2H3/t21-,24-/m1/s1
InChIKeyPBOXSQJFVSURPD-ZJSXRUAMSA-N
XLogP4.46
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 54731327) is methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(O)C[C@H](c2ccccn2)N(Cc2ccc(C)cc2)[C@@H]1c1ccccn1.
What is the InChIKey of methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is PBOXSQJFVSURPD-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-17-9-11-18(12-10-17)16-28-21(19-7-3-5-13-26-19)15-22(29)23(25(30)31-2)24(28)20-8-4-6-14-27-20/h3-14,21,24,29H,15-16H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-4-hydroxy-1-[(4-methylphenyl)methyl]-2,6-dipyridin-2-yl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 54731327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).