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

C32H32Cl3N3O3 — CID 59177428

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

tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177428) has the molecular formula C32H32Cl3N3O3 and a molecular weight of 612.99 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177428
• Molecular Formula: C32H32Cl3N3O3
• Molecular Weight: 612.99 g/mol
• Exact Mass: 611.15
• IUPAC Name: tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccc(Cl)nc3)c2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
• InChI: InChI=1S/C32H32Cl3N3O3/c1-32(2,3)41-31(40)37-15-14-25(21-7-4-6-20(16-21)22-10-13-28(34)36-17-22)26(19-37)30(39)38(24-11-12-24)18-23-8-5-9-27(33)29(23)35/h4-10,13,16-17,24H,11-12,14-15,18-19H2,1-3H3
• InChIKey: MUFLMXRFOJTFJA-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.99
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177428) is tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccc(Cl)nc3)c2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1.

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

The InChIKey is MUFLMXRFOJTFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl3N3O3/c1-32(2,3)41-31(40)37-15-14-25(21-7-4-6-20(16-21)22-10-13-28(34)36-17-22)26(19-37)30(39)38(24-11-12-24)18-23-8-5-9-27(33)29(23)35/h4-10,13,16-17,24H,11-12,14-15,18-19H2,1-3H3.

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

tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 612.99 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).