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

C38H46N2O5 — CID 59177339

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177339) has the molecular formula C38H46N2O5 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177339
• Molecular Formula: C38H46N2O5
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.34
• IUPAC Name: tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1
• InChI: InChI=1S/C38H46N2O5/c1-27-21-28(23-33(22-27)44-20-10-19-43-5)25-40(32-15-16-32)36(41)35-26-39(37(42)45-38(2,3)4)18-17-34(35)31-14-9-13-30(24-31)29-11-7-6-8-12-29/h6-9,11-14,21-24,32H,10,15-20,25-26H2,1-5H3
• InChIKey: ZJXNEFWGNBUEFN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177339) is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-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-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)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-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is ZJXNEFWGNBUEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O5/c1-27-21-28(23-33(22-27)44-20-10-19-43-5)25-40(32-15-16-32)36(41)35-26-39(37(42)45-38(2,3)4)18-17-34(35)31-14-9-13-30(24-31)29-11-7-6-8-12-29/h6-9,11-14,21-24,32H,10,15-20,25-26H2,1-5H3.

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).