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

C37H45N3O5 — CID 59177646

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177646) has the molecular formula C37H45N3O5 and a molecular weight of 611.78 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177646
• Molecular Formula: C37H45N3O5
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.34
• IUPAC Name: tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4cccnc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)c1
• InChI: InChI=1S/C37H45N3O5/c1-26-19-27(21-32(20-26)44-18-8-17-43-5)24-40(31-12-13-31)35(41)34-25-39(36(42)45-37(2,3)4)16-14-33(34)29-10-6-9-28(22-29)30-11-7-15-38-23-30/h6-7,9-11,15,19-23,31H,8,12-14,16-18,24-25H2,1-5H3
• InChIKey: LUWMKAYMKYMDEZ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 81.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
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-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177646) is tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-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-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCCCOc1cc(C)cc(CN(C(=O)C2=C(c3cccc(-c4cccnc4)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-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is LUWMKAYMKYMDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O5/c1-26-19-27(21-32(20-26)44-18-8-17-43-5)24-40(31-12-13-31)35(41)34-25-39(36(42)45-37(2,3)4)16-14-33(34)29-10-6-9-28(22-29)30-11-7-15-38-23-30/h6-7,9-11,15,19-23,31H,8,12-14,16-18,24-25H2,1-5H3.

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

tert-butyl 5-[cyclopropyl-[[3-(3-methoxypropoxy)-5-methylphenyl]methyl]carbamoyl]-4-(3-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 611.78 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 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-pyridin-3-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).