tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate

C34H49N3O8 — CID 67385094

About tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate

tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate (PubChem CID 67385094) has the molecular formula C34H49N3O8 and a molecular weight of 627.78 g/mol. Its IUPAC name is tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate
• PubChem CID: 67385094
• Molecular Formula: C34H49N3O8
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.35
• IUPAC Name: tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate
• SMILES: COCCCc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2(OC)c2cc[nH]c(=O)c2)C2CC2)cc(OCCOC)c1
• InChI: InChI=1S/C34H49N3O8/c1-33(2,3)45-32(40)36-14-12-34(43-6,26-11-13-35-30(38)21-26)29(23-36)31(39)37(27-9-10-27)22-25-18-24(8-7-15-41-4)19-28(20-25)44-17-16-42-5/h11,13,18-21,27,29H,7-10,12,14-17,22-23H2,1-6H3,(H,35,38)
• InChIKey: LTJOXTRAFBNFAK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 119.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate (CID 67385094) is tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate is COCCCc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CCC2(OC)c2cc[nH]c(=O)c2)C2CC2)cc(OCCOC)c1.

What is the InChIKey of tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?

The InChIKey is LTJOXTRAFBNFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O8/c1-33(2,3)45-32(40)36-14-12-34(43-6,26-11-13-35-30(38)21-26)29(23-36)31(39)37(27-9-10-27)22-25-18-24(8-7-15-41-4)19-28(20-25)44-17-16-42-5/h11,13,18-21,27,29H,7-10,12,14-17,22-23H2,1-6H3,(H,35,38).

What are the key properties of tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate?

tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate has a molecular weight of 627.78 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67385094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).