methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C23H30N2O5 — CID 55595409

IUPACmethyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C23H30N2O5/c1-29-23(28)20-14-16-5-2-3-6-19(16)25(20)22(27)7-4-12-30-17-9-10-18-15(13-17)8-11-21(26)24-18/h9-10,13,16,19-20H,2-8,11-12,14H2,1H3,(H,24,26)
InChIKeyJXRZXMDFOHCLBY-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.06
Rot. Bonds6

About methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55595409) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55595409
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namemethyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C23H30N2O5/c1-29-23(28)20-14-16-5-2-3-6-19(16)25(20)22(27)7-4-12-30-17-9-10-18-15(13-17)8-11-21(26)24-18/h9-10,13,16,19-20H,2-8,11-12,14H2,1H3,(H,24,26)
InChIKeyJXRZXMDFOHCLBY-UHFFFAOYSA-N
XLogP3.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55595409) is methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)CCCOc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is JXRZXMDFOHCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-29-23(28)20-14-16-5-2-3-6-19(16)25(20)22(27)7-4-12-30-17-9-10-18-15(13-17)8-11-21(26)24-18/h9-10,13,16,19-20H,2-8,11-12,14H2,1H3,(H,24,26).
What are the key properties of methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55595409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).