tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

C30H40Cl2N4O5 — CID 140562647

About tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 140562647) has the molecular formula C30H40Cl2N4O5 and a molecular weight of 607.58 g/mol. Its IUPAC name is tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• PubChem CID: 140562647
• Molecular Formula: C30H40Cl2N4O5
• Molecular Weight: 607.58 g/mol
• Exact Mass: 606.24
• IUPAC Name: tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• SMILES: COCCNc1cc(Cl)c(Cl)c(C(NC(=O)C2CN(C(=O)OC(C)(C)C)CCC2c2ccn(C)c(=O)c2)C2CC2)c1
• InChI: InChI=1S/C30H40Cl2N4O5/c1-30(2,3)41-29(39)36-12-9-21(19-8-11-35(4)25(37)14-19)23(17-36)28(38)34-27(18-6-7-18)22-15-20(33-10-13-40-5)16-24(31)26(22)32/h8,11,14-16,18,21,23,27,33H,6-7,9-10,12-13,17H2,1-5H3,(H,34,38)
• InChIKey: DETUAIKZUMBPBF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (CID 140562647) is tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is COCCNc1cc(Cl)c(Cl)c(C(NC(=O)C2CN(C(=O)OC(C)(C)C)CCC2c2ccn(C)c(=O)c2)C2CC2)c1.

What is the InChIKey of tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

The InChIKey is DETUAIKZUMBPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N4O5/c1-30(2,3)41-29(39)36-12-9-21(19-8-11-35(4)25(37)14-19)23(17-36)28(38)34-27(18-6-7-18)22-15-20(33-10-13-40-5)16-24(31)26(22)32/h8,11,14-16,18,21,23,27,33H,6-7,9-10,12-13,17H2,1-5H3,(H,34,38).

What are the key properties of tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?

tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 607.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[cyclopropyl-[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 140562647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).