ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate

C30H33ClN2O3 — CID 66667412

About ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate

ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate (PubChem CID 66667412) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 66667412
• Molecular Formula: C30H33ClN2O3
• Molecular Weight: 505.06 g/mol
• Exact Mass: 504.22
• IUPAC Name: ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc([C@@H](CC(=O)c3ccnc(C)c3)c3ccc(Cl)cc3C)cc2)CC1
• InChI: InChI=1S/C30H33ClN2O3/c1-4-36-30(35)23-12-15-33(16-13-23)26-8-5-22(6-9-26)28(27-10-7-25(31)17-20(27)2)19-29(34)24-11-14-32-21(3)18-24/h5-11,14,17-18,23,28H,4,12-13,15-16,19H2,1-3H3/t28-/m1/s1
• InChIKey: QUTDTTDVQOSQQG-MUUNZHRXSA-N
• XLogP: 6.54
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.06
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate (CID 66667412) is ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([C@@H](CC(=O)c3ccnc(C)c3)c3ccc(Cl)cc3C)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?

The InChIKey is QUTDTTDVQOSQQG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-4-36-30(35)23-12-15-33(16-13-23)26-8-5-22(6-9-26)28(27-10-7-25(31)17-20(27)2)19-29(34)24-11-14-32-21(3)18-24/h5-11,14,17-18,23,28H,4,12-13,15-16,19H2,1-3H3/t28-/m1/s1.

What are the key properties of ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate?

ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate has a molecular weight of 505.06 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 66667412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).