[4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

About [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate

[4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 145007653) has the molecular formula C30H37ClN2O5 and a molecular weight of 541.09 g/mol. Its IUPAC name is [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name	[4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID	145007653
Molecular Formula	C30H37ClN2O5
Molecular Weight	541.09 g/mol
Exact Mass	540.24
IUPAC Name	[4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILES	CCCC(C)(C)Oc1ccc(COC(=O)C2=C(C)N(C[C@@H]3CCCO3)C(=O)C[C@@H]2c2ccc(Cl)nc2)cc1
InChI	InChI=1S/C30H37ClN2O5/c1-5-14-30(3,4)38-23-11-8-21(9-12-23)19-37-29(35)28-20(2)33(18-24-7-6-15-36-24)27(34)16-25(28)22-10-13-26(31)32-17-22/h8-13,17,24-25H,5-7,14-16,18-19H2,1-4H3/t24-,25+/m0/s1
InChIKey	PIZNYZHTPWOBIH-LOSJGSFVSA-N
XLogP	6.20
TPSA	77.96 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 145007653) is [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is CCCC(C)(C)Oc1ccc(COC(=O)C2=C(C)N(C[C@@H]3CCCO3)C(=O)C[C@@H]2c2ccc(Cl)nc2)cc1.

What is the InChIKey of [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

The InChIKey is PIZNYZHTPWOBIH-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H37ClN2O5/c1-5-14-30(3,4)38-23-11-8-21(9-12-23)19-37-29(35)28-20(2)33(18-24-7-6-15-36-24)27(34)16-25(28)22-10-13-26(31)32-17-22/h8-13,17,24-25H,5-7,14-16,18-19H2,1-4H3/t24-,25+/m0/s1.

What are the key properties of [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate?

[4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 541.09 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methylpentan-2-yloxy)phenyl]methyl (4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 145007653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).