N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide

C27H36N6O3 — CID 156893275

About N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156893275) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 156893275
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H36N6O3/c1-27(2,3)20-8-10-21(11-9-20)33(26(36)23-15-22(34)17-32(23)18-28)24(19-7-6-12-29-16-19)25(35)30-13-14-31(4)5/h6-12,16,22-24,34H,13-15,17H2,1-5H3,(H,30,35)
• InChIKey: WAACXWUENCIGKV-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 112.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156893275) is N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide is CN(C)CCNC(=O)C(c1cccnc1)N(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is WAACXWUENCIGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-27(2,3)20-8-10-21(11-9-20)33(26(36)23-15-22(34)17-32(23)18-28)24(19-7-6-12-29-16-19)25(35)30-13-14-31(4)5/h6-12,16,22-24,34H,13-15,17H2,1-5H3,(H,30,35).

What are the key properties of N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156893275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).