methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate

C23H24N2O3 — CID 11954449

IUPACmethyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate
SMILESC=CC[C@@H]1Nc2ccc(C(=O)OC)cc2[C@@H]2[C@H]1CC(=O)N2Cc1ccccc1
InChIInChI=1S/C23H24N2O3/c1-3-7-19-18-13-21(26)25(14-15-8-5-4-6-9-15)22(18)17-12-16(23(27)28-2)10-11-20(17)24-19/h3-6,8-12,18-19,22,24H,1,7,13-14H2,2H3/t18-,19-,22+/m0/s1
InChIKeyGTCJKIHSSMYTNU-CNNODRBYSA-N
MW376.46 g/mol
LogP3.93
Rot. Bonds5

About methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate

methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate (PubChem CID 11954449) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate
PubChem CID11954449
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namemethyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate
SMILESC=CC[C@@H]1Nc2ccc(C(=O)OC)cc2[C@@H]2[C@H]1CC(=O)N2Cc1ccccc1
InChIInChI=1S/C23H24N2O3/c1-3-7-19-18-13-21(26)25(14-15-8-5-4-6-9-15)22(18)17-12-16(23(27)28-2)10-11-20(17)24-19/h3-6,8-12,18-19,22,24H,1,7,13-14H2,2H3/t18-,19-,22+/m0/s1
InChIKeyGTCJKIHSSMYTNU-CNNODRBYSA-N
XLogP3.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate?
The IUPAC name of methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate (CID 11954449) is methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate is C=CC[C@@H]1Nc2ccc(C(=O)OC)cc2[C@@H]2[C@H]1CC(=O)N2Cc1ccccc1.
What is the InChIKey of methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate?
The InChIKey is GTCJKIHSSMYTNU-CNNODRBYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-7-19-18-13-21(26)25(14-15-8-5-4-6-9-15)22(18)17-12-16(23(27)28-2)10-11-20(17)24-19/h3-6,8-12,18-19,22,24H,1,7,13-14H2,2H3/t18-,19-,22+/m0/s1.
What are the key properties of methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate?
methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9bS)-1-benzyl-2-oxo-4-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-pyrrolo[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 11954449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).