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

C33H34Cl2N2O3 — CID 59177320

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

tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177320) has the molecular formula C33H34Cl2N2O3 and a molecular weight of 577.55 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177320
• Molecular Formula: C33H34Cl2N2O3
• Molecular Weight: 577.55 g/mol
• Exact Mass: 576.19
• IUPAC Name: tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)=C(C(=O)N(Cc2c(Cl)cccc2Cl)C2CC2)C1
• InChI: InChI=1S/C33H34Cl2N2O3/c1-33(2,3)40-32(39)36-18-17-26(24-12-7-11-23(19-24)22-9-5-4-6-10-22)27(20-36)31(38)37(25-15-16-25)21-28-29(34)13-8-14-30(28)35/h4-14,19,25H,15-18,20-21H2,1-3H3
• InChIKey: MORZBJDCCWMHDI-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177320) is tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccccc3)c2)=C(C(=O)N(Cc2c(Cl)cccc2Cl)C2CC2)C1.

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

The InChIKey is MORZBJDCCWMHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O3/c1-33(2,3)40-32(39)36-18-17-26(24-12-7-11-23(19-24)22-9-5-4-6-10-22)27(20-36)31(38)37(25-15-16-25)21-28-29(34)13-8-14-30(28)35/h4-14,19,25H,15-18,20-21H2,1-3H3.

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

tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 577.55 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).