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

C30H40Cl2N4O5 — CID 131732042

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

tert-butyl (3S,4R)-3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 131732042) has the molecular formula C30H40Cl2N4O5 and a molecular weight of 607.58 g/mol. Its IUPAC name is tert-butyl (3S,4R)-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 (3S,4R)-3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
• PubChem CID: 131732042
• Molecular Formula: C30H40Cl2N4O5
• Molecular Weight: 607.58 g/mol
• Exact Mass: 606.24
• IUPAC Name: tert-butyl (3S,4R)-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(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c1
• InChI: InChI=1S/C30H40Cl2N4O5/c1-30(2,3)41-29(39)35-12-9-23(19-8-11-34(4)26(37)15-19)24(18-35)28(38)36(22-6-7-22)17-20-14-21(33-10-13-40-5)16-25(31)27(20)32/h8,11,14-16,22-24,33H,6-7,9-10,12-13,17-18H2,1-5H3/t23-,24+/m0/s1
• InChIKey: HAHHRIVPKRSDIJ-BJKOFHAPSA-N
• XLogP: 5.28
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• 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	5.28
H-Bond Donors ≤ 5	1
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 (3S,4R)-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 (3S,4R)-3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (CID 131732042) is tert-butyl (3S,4R)-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 (3S,4R)-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 (3S,4R)-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(CN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c1.

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

The InChIKey is HAHHRIVPKRSDIJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H40Cl2N4O5/c1-30(2,3)41-29(39)35-12-9-23(19-8-11-34(4)26(37)15-19)24(18-35)28(38)36(22-6-7-22)17-20-14-21(33-10-13-40-5)16-25(31)27(20)32/h8,11,14-16,22-24,33H,6-7,9-10,12-13,17-18H2,1-5H3/t23-,24+/m0/s1.

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

tert-butyl (3S,4R)-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 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-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 131732042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).