[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C34H48N4O6 — CID 138709586

About [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 138709586) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138709586
• Molecular Formula: C34H48N4O6
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.36
• IUPAC Name: [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2nc(CCCCC[C@@H]3C4CC(C4)C3OC(=O)NC(C(=O)N3CC[C@@H](C)[C@H]3C(C)=O)C(C)(C)C)c(=O)[nH]c2c1
• InChI: InChI=1S/C34H48N4O6/c1-19-14-15-38(28(19)20(2)39)32(41)30(34(3,4)5)37-33(42)44-29-22-16-21(17-22)24(29)10-8-7-9-11-26-31(40)36-27-18-23(43-6)12-13-25(27)35-26/h12-13,18-19,21-22,24,28-30H,7-11,14-17H2,1-6H3,(H,36,40)(H,37,42)/t19-,21?,22?,24-,28+,29?,30?/m1/s1
• InChIKey: XUHUHWWPJNAVMO-NFCHRTHYSA-N
• XLogP: 5.03
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	5.03
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 [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 138709586) is [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2nc(CCCCC[C@@H]3C4CC(C4)C3OC(=O)NC(C(=O)N3CC[C@@H](C)[C@H]3C(C)=O)C(C)(C)C)c(=O)[nH]c2c1.

What is the InChIKey of [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XUHUHWWPJNAVMO-NFCHRTHYSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-19-14-15-38(28(19)20(2)39)32(41)30(34(3,4)5)37-33(42)44-29-22-16-21(17-22)24(29)10-8-7-9-11-26-31(40)36-27-18-23(43-6)12-13-25(27)35-26/h12-13,18-19,21-22,24,28-30H,7-11,14-17H2,1-6H3,(H,36,40)(H,37,42)/t19-,21?,22?,24-,28+,29?,30?/m1/s1.

What are the key properties of [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 608.78 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]-2-bicyclo[2.1.1]hexanyl] N-[1-[(2S,3R)-2-acetyl-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138709586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).