tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C34H36Cl2N2O6S — CID 59177346

About tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177346) has the molecular formula C34H36Cl2N2O6S and a molecular weight of 671.64 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177346
• Molecular Formula: C34H36Cl2N2O6S
• Molecular Weight: 671.64 g/mol
• Exact Mass: 670.17
• IUPAC Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2cccc(-c3ccccc3)c2)C(OS(C)(=O)=O)C1
• InChI: InChI=1S/C34H36Cl2N2O6S/c1-34(2,3)43-33(40)37-20-27(32(39)38(26-16-17-26)19-25-14-9-15-28(35)31(25)36)30(29(21-37)44-45(4,41)42)24-13-8-12-23(18-24)22-10-6-5-7-11-22/h5-15,18,26,29H,16-17,19-21H2,1-4H3
• InChIKey: NFKIXQXCZAXAST-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.64
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177346) is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)=C(c2cccc(-c3ccccc3)c2)C(OS(C)(=O)=O)C1.

What is the InChIKey of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is NFKIXQXCZAXAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N2O6S/c1-34(2,3)43-33(40)37-20-27(32(39)38(26-16-17-26)19-25-14-9-15-28(35)31(25)36)30(29(21-37)44-45(4,41)42)24-13-8-12-23(18-24)22-10-6-5-7-11-22/h5-15,18,26,29H,16-17,19-21H2,1-4H3.

What are the key properties of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 671.64 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-methylsulfonyloxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).