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

C38H46N2O6 — CID 59177386

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177386) has the molecular formula C38H46N2O6 and a molecular weight of 626.79 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177386
• Molecular Formula: C38H46N2O6
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.34
• IUPAC Name: tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4cccc(O)c4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1
• InChI: InChI=1S/C38H46N2O6/c1-26-19-27(21-33(20-26)45-18-8-17-44-5)24-40(31-13-14-31)36(42)35-25-39(37(43)46-38(2,3)4)16-15-34(35)30-11-6-9-28(22-30)29-10-7-12-32(41)23-29/h6-7,9-12,19-23,31,41H,8,13-18,24-25H2,1-5H3
• InChIKey: XFEWEOKSVVHLMX-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177386) is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4cccc(O)c4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1.

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

The InChIKey is XFEWEOKSVVHLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O6/c1-26-19-27(21-33(20-26)45-18-8-17-44-5)24-40(31-13-14-31)36(42)35-25-39(37(43)46-38(2,3)4)16-15-34(35)30-11-6-9-28(22-30)29-10-7-12-32(41)23-29/h6-7,9-12,19-23,31,41H,8,13-18,24-25H2,1-5H3.

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 626.79 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-[3-(3-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).