benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate

C20H20N2O4 — CID 11002650

IUPACbenzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate
SMILESCOc1ccc2c(c1)C1CN(C(=O)OCc3ccccc3)CC1C(=O)N2
InChIInChI=1S/C20H20N2O4/c1-25-14-7-8-18-15(9-14)16-10-22(11-17(16)19(23)21-18)20(24)26-12-13-5-3-2-4-6-13/h2-9,16-17H,10-12H2,1H3,(H,21,23)
InChIKeyWYTTVMPVUBSZFK-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.00
Rot. Bonds3

About benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate

benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate (PubChem CID 11002650) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate
PubChem CID11002650
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namebenzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate
SMILESCOc1ccc2c(c1)C1CN(C(=O)OCc3ccccc3)CC1C(=O)N2
InChIInChI=1S/C20H20N2O4/c1-25-14-7-8-18-15(9-14)16-10-22(11-17(16)19(23)21-18)20(24)26-12-13-5-3-2-4-6-13/h2-9,16-17H,10-12H2,1H3,(H,21,23)
InChIKeyWYTTVMPVUBSZFK-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate?
The IUPAC name of benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate (CID 11002650) is benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate.
What is the SMILES notation for benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate?
The canonical SMILES for benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate is COc1ccc2c(c1)C1CN(C(=O)OCc3ccccc3)CC1C(=O)N2.
What is the InChIKey of benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate?
The InChIKey is WYTTVMPVUBSZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-14-7-8-18-15(9-14)16-10-22(11-17(16)19(23)21-18)20(24)26-12-13-5-3-2-4-6-13/h2-9,16-17H,10-12H2,1H3,(H,21,23).
What are the key properties of benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate?
benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-methoxy-4-oxo-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2-carboxylate is sourced from PubChem (CID 11002650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).