[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C29H40N4O5 — CID 163674895

IUPAC[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(/C=C/CCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3CCC[C@H]3C)C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C29H40N4O5/c1-18-10-9-15-33(18)27(35)25(29(2,3)4)32-28(36)38-24-16-19(24)11-7-6-8-12-22-26(34)31-23-17-20(37-5)13-14-21(23)30-22/h8,12-14,17-19,24-25H,6-7,9-11,15-16H2,1-5H3,(H,31,34)(H,32,36)/b12-8+/t18-,19-,24-,25-/m1/s1
InChIKeyJFULSTKBCYQRNT-PDRDCHILSA-N
MW524.66 g/mol
LogP4.66
Rot. Bonds9

About [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 163674895) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID163674895
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc2nc(/C=C/CCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3CCC[C@H]3C)C(C)(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C29H40N4O5/c1-18-10-9-15-33(18)27(35)25(29(2,3)4)32-28(36)38-24-16-19(24)11-7-6-8-12-22-26(34)31-23-17-20(37-5)13-14-21(23)30-22/h8,12-14,17-19,24-25H,6-7,9-11,15-16H2,1-5H3,(H,31,34)(H,32,36)/b12-8+/t18-,19-,24-,25-/m1/s1
InChIKeyJFULSTKBCYQRNT-PDRDCHILSA-N
XLogP4.66
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 163674895) is [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COc1ccc2nc(/C=C/CCC[C@@H]3C[C@H]3OC(=O)N[C@H](C(=O)N3CCC[C@H]3C)C(C)(C)C)c(=O)[nH]c2c1.
What is the InChIKey of [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is JFULSTKBCYQRNT-PDRDCHILSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18-10-9-15-33(18)27(35)25(29(2,3)4)32-28(36)38-24-16-19(24)11-7-6-8-12-22-26(34)31-23-17-20(37-5)13-14-21(23)30-22/h8,12-14,17-19,24-25H,6-7,9-11,15-16H2,1-5H3,(H,31,34)(H,32,36)/b12-8+/t18-,19-,24-,25-/m1/s1.
What are the key properties of [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
[(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(E)-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-enyl]cyclopropyl] N-[(2S)-3,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163674895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).