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

C37H44N2O6 — CID 59177496

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

tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59177496) has the molecular formula C37H44N2O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 59177496
• Molecular Formula: C37H44N2O6
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.32
• IUPAC Name: tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COCCOc1cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OC)c1
• InChI: InChI=1S/C37H44N2O6/c1-37(2,3)45-36(41)38-17-16-33(29-13-9-12-28(22-29)27-10-7-6-8-11-27)34(25-38)35(40)39(30-14-15-30)24-26-20-31(43-5)23-32(21-26)44-19-18-42-4/h6-13,20-23,30H,14-19,24-25H2,1-5H3
• InChIKey: AFWJHXKQGYQDHP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	6.97
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-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59177496) is tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCCOc1cc(CN(C(=O)C2=C(c3cccc(-c4ccccc4)c3)CCN(C(=O)OC(C)(C)C)C2)C2CC2)cc(OC)c1.

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

The InChIKey is AFWJHXKQGYQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2O6/c1-37(2,3)45-36(41)38-17-16-33(29-13-9-12-28(22-29)27-10-7-6-8-11-27)34(25-38)35(40)39(30-14-15-30)24-26-20-31(43-5)23-32(21-26)44-19-18-42-4/h6-13,20-23,30H,14-19,24-25H2,1-5H3.

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

tert-butyl 5-[cyclopropyl-[[3-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 612.77 g/mol, XLogP of 6.97, 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-methoxy-5-(2-methoxyethoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59177496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).