methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C28H38IN3O4 — CID 163392264

About methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 163392264) has the molecular formula C28H38IN3O4 and a molecular weight of 607.53 g/mol. Its IUPAC name is methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
• PubChem CID: 163392264
• Molecular Formula: C28H38IN3O4
• Molecular Weight: 607.53 g/mol
• Exact Mass: 607.19
• IUPAC Name: methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC[C@H](c2nn(C3CCCCO3)cc2I)[C@@H]1COC1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C28H38IN3O4/c1-34-28(33)31-16-7-10-23(27-24(29)18-32(30-27)26-11-5-6-17-35-26)25(31)19-36-22-14-12-21(13-15-22)20-8-3-2-4-9-20/h2-4,8-9,18,21-23,25-26H,5-7,10-17,19H2,1H3/t21?,22?,23-,25-,26?/m0/s1
• InChIKey: PXCNGHXMLCQLQQ-JXSWJUTASA-N
• XLogP: 6.24
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?

The IUPAC name of methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 163392264) is methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](c2nn(C3CCCCO3)cc2I)[C@@H]1COC1CCC(c2ccccc2)CC1.

What is the InChIKey of methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?

The InChIKey is PXCNGHXMLCQLQQ-JXSWJUTASA-N. The full InChI is InChI=1S/C28H38IN3O4/c1-34-28(33)31-16-7-10-23(27-24(29)18-32(30-27)26-11-5-6-17-35-26)25(31)19-36-22-14-12-21(13-15-22)20-8-3-2-4-9-20/h2-4,8-9,18,21-23,25-26H,5-7,10-17,19H2,1H3/t21?,22?,23-,25-,26?/m0/s1.

What are the key properties of methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?

methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 607.53 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-3-[4-iodo-1-(oxan-2-yl)pyrazol-3-yl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163392264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).