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

C33H34Cl2N2O4 — CID 59177500

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

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177500) has the molecular formula C33H34Cl2N2O4 and a molecular weight of 593.55 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177500
• Molecular Formula: C33H34Cl2N2O4
• Molecular Weight: 593.55 g/mol
• Exact Mass: 592.19
• IUPAC Name: tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccc(O)cc3)c2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
• InChI: InChI=1S/C33H34Cl2N2O4/c1-33(2,3)41-32(40)36-17-16-27(23-7-4-6-22(18-23)21-10-14-26(38)15-11-21)28(20-36)31(39)37(25-12-13-25)19-24-8-5-9-29(34)30(24)35/h4-11,14-15,18,25,38H,12-13,16-17,19-20H2,1-3H3
• InChIKey: LXHVPDKJONVXPS-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177500) is tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(-c3ccc(O)cc3)c2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1.

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

The InChIKey is LXHVPDKJONVXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O4/c1-33(2,3)41-32(40)36-17-16-27(23-7-4-6-22(18-23)21-10-14-26(38)15-11-21)28(20-36)31(39)37(25-12-13-25)19-24-8-5-9-29(34)30(24)35/h4-11,14-15,18,25,38H,12-13,16-17,19-20H2,1-3H3.

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

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 593.55 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).