methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

C27H34N2O5 — CID 88919473

IUPACmethyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#CC1C[C@H]2[C@@H](OC(=O)CCC(=O)N3CCCC3)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C20H28N2O5.C7H6/c1-3-14-13-15-16(22(14)20(25)26-2)7-6-8-17(15)27-19(24)10-9-18(23)21-11-4-5-12-21;1-5-4-6-2-3-7(5)6/h1,14-17H,4-13H2,2H3;2-4H,1H3/t14?,15-,16-,17+;/m1./s1
InChIKeyZHXYDBXJCHXNLW-NETGTVSGSA-N
MW466.58 g/mol
LogP3.92
Rot. Bonds4

About methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene

methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (PubChem CID 88919473) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.

Molecular Properties

Compound Namemethyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
PubChem CID88919473
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namemethyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene
SMILESC#CC1C[C@H]2[C@@H](OC(=O)CCC(=O)N3CCCC3)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1-2
InChIInChI=1S/C20H28N2O5.C7H6/c1-3-14-13-15-16(22(14)20(25)26-2)7-6-8-17(15)27-19(24)10-9-18(23)21-11-4-5-12-21;1-5-4-6-2-3-7(5)6/h1,14-17H,4-13H2,2H3;2-4H,1H3/t14?,15-,16-,17+;/m1./s1
InChIKeyZHXYDBXJCHXNLW-NETGTVSGSA-N
XLogP3.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The IUPAC name of methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene (CID 88919473) is methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene.
What is the SMILES notation for methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The canonical SMILES for methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is C#CC1C[C@H]2[C@@H](OC(=O)CCC(=O)N3CCCC3)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1-2.
What is the InChIKey of methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
The InChIKey is ZHXYDBXJCHXNLW-NETGTVSGSA-N. The full InChI is InChI=1S/C20H28N2O5.C7H6/c1-3-14-13-15-16(22(14)20(25)26-2)7-6-8-17(15)27-19(24)10-9-18(23)21-11-4-5-12-21;1-5-4-6-2-3-7(5)6/h1,14-17H,4-13H2,2H3;2-4H,1H3/t14?,15-,16-,17+;/m1./s1.
What are the key properties of methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene?
methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene has a molecular weight of 466.58 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7aR)-2-ethynyl-4-(4-oxo-4-pyrrolidin-1-ylbutanoyl)oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;2-methylbicyclo[2.2.0]hexa-1,3,5-triene is sourced from PubChem (CID 88919473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).