N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

C33H39N5O4 — CID 166040759

About N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 166040759) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 166040759
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cc(=O)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C33H39N5O4/c1-33(2,3)21-13-15-23(16-14-21)38(32(42)28-17-24(39)19-37(28)20-34)30(31(41)35-22-9-5-4-6-10-22)26-18-29(40)36-27-12-8-7-11-25(26)27/h7-8,11-16,18,22,24,28,30,39H,4-6,9-10,17,19H2,1-3H3,(H,35,41)(H,36,40)
• InChIKey: OXMQFSYJNACNBA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 129.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 166040759) is N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CC(O)CN2C#N)C(C(=O)NC2CCCCC2)c2cc(=O)[nH]c3ccccc23)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is OXMQFSYJNACNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2,3)21-13-15-23(16-14-21)38(32(42)28-17-24(39)19-37(28)20-34)30(31(41)35-22-9-5-4-6-10-22)26-18-29(40)36-27-12-8-7-11-25(26)27/h7-8,11-16,18,22,24,28,30,39H,4-6,9-10,17,19H2,1-3H3,(H,35,41)(H,36,40).

What are the key properties of N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide?

N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(2-oxo-1H-quinolin-4-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 166040759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).