2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide

C32H34N4O4S2 — CID 90111109

About 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide

2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide (PubChem CID 90111109) has the molecular formula C32H34N4O4S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide
• PubChem CID: 90111109
• Molecular Formula: C32H34N4O4S2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide
• SMILES: CC1(C(=O)NCc2ccc(SSc3ccc(CNC(=O)C4(C)CCCO4)c4cccnc34)c3ncccc23)CCCO1
• InChI: InChI=1S/C32H34N4O4S2/c1-31(13-5-17-39-31)29(37)35-19-21-9-11-25(27-23(21)7-3-15-33-27)41-42-26-12-10-22(24-8-4-16-34-28(24)26)20-36-30(38)32(2)14-6-18-40-32/h3-4,7-12,15-16H,5-6,13-14,17-20H2,1-2H3,(H,35,37)(H,36,38)
• InChIKey: DHLMPKPOYJWOAU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide?

The IUPAC name of 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide (CID 90111109) is 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide.

What is the SMILES notation for 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide?

The canonical SMILES for 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide is CC1(C(=O)NCc2ccc(SSc3ccc(CNC(=O)C4(C)CCCO4)c4cccnc34)c3ncccc23)CCCO1.

What is the InChIKey of 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide?

The InChIKey is DHLMPKPOYJWOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S2/c1-31(13-5-17-39-31)29(37)35-19-21-9-11-25(27-23(21)7-3-15-33-27)41-42-26-12-10-22(24-8-4-16-34-28(24)26)20-36-30(38)32(2)14-6-18-40-32/h3-4,7-12,15-16H,5-6,13-14,17-20H2,1-2H3,(H,35,37)(H,36,38).

What are the key properties of 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide?

2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[8-[[5-[[(2-methyloxolane-2-carbonyl)amino]methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 90111109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).