methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

C19H21N3O5 — CID 163315875

IUPACmethyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(Cc1cc(=O)c3cc(C(N)=O)ccc3[nH]1)C2
InChIInChI=1S/C19H21N3O5/c1-26-18(25)19-9-22(6-12(19)8-27-10-19)7-13-5-16(23)14-4-11(17(20)24)2-3-15(14)21-13/h2-5,12H,6-10H2,1H3,(H2,20,24)(H,21,23)/t12-,19-/m0/s1
InChIKeyCIWVSEVKRYJUCX-BUXKBTBVSA-N
MW371.39 g/mol
LogP0.25
Rot. Bonds4

About methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 163315875) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
PubChem CID163315875
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@@]12COC[C@@H]1CN(Cc1cc(=O)c3cc(C(N)=O)ccc3[nH]1)C2
InChIInChI=1S/C19H21N3O5/c1-26-18(25)19-9-22(6-12(19)8-27-10-19)7-13-5-16(23)14-4-11(17(20)24)2-3-15(14)21-13/h2-5,12H,6-10H2,1H3,(H2,20,24)(H,21,23)/t12-,19-/m0/s1
InChIKeyCIWVSEVKRYJUCX-BUXKBTBVSA-N
XLogP0.25
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-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,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate (CID 163315875) is methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@@]12COC[C@@H]1CN(Cc1cc(=O)c3cc(C(N)=O)ccc3[nH]1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is CIWVSEVKRYJUCX-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-18(25)19-9-22(6-12(19)8-27-10-19)7-13-5-16(23)14-4-11(17(20)24)2-3-15(14)21-13/h2-5,12H,6-10H2,1H3,(H2,20,24)(H,21,23)/t12-,19-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[(6-carbamoyl-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 163315875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).