4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide

C17H18N4O4 — CID 138679845

IUPAC4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
SMILESCCOc1cc2c(N3C[C@@H]4NC(=O)O[C@@H]4C3)ccnc2cc1C(N)=O
InChIInChI=1S/C17H18N4O4/c1-2-24-14-6-9-11(5-10(14)16(18)22)19-4-3-13(9)21-7-12-15(8-21)25-17(23)20-12/h3-6,12,15H,2,7-8H2,1H3,(H2,18,22)(H,20,23)/t12-,15+/m0/s1
InChIKeyRSFWOQLWUOTABJ-SWLSCSKDSA-N
MW342.36 g/mol
LogP1.03
Rot. Bonds4

About 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide

4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide (PubChem CID 138679845) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide.

Molecular Properties

Compound Name4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
PubChem CID138679845
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
SMILESCCOc1cc2c(N3C[C@@H]4NC(=O)O[C@@H]4C3)ccnc2cc1C(N)=O
InChIInChI=1S/C17H18N4O4/c1-2-24-14-6-9-11(5-10(14)16(18)22)19-4-3-13(9)21-7-12-15(8-21)25-17(23)20-12/h3-6,12,15H,2,7-8H2,1H3,(H2,18,22)(H,20,23)/t12-,15+/m0/s1
InChIKeyRSFWOQLWUOTABJ-SWLSCSKDSA-N
XLogP1.03
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide with MolForge

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Related Compounds

4-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide
CID 138679937
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-cyclobutyloxyquinoline-7-carboxamide
CID 138679919
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinazoline-7-carboxamide
CID 138679820
7-(cyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138715525
1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide
CID 138680232
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
CID 138680059
7-(dicyclopropylmethoxy)-1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)isoquinoline-6-carboxamide
CID 138679951
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-propan-2-yloxyisoquinoline-6-carbothioamide
CID 138679914
5-[7-(difluoromethoxy)isoquinolin-1-yl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 138680004
4-[(3aR,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
CID 138679844
4-[(3aR,6R,6aR)-6-fluoro-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-propan-2-yloxyquinazoline-7-carboxamide
CID 138679831
1-[(3aR,6S,6aR)-6-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carboxamide
CID 138680023

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide?
The IUPAC name of 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide (CID 138679845) is 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide.
What is the SMILES notation for 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide?
The canonical SMILES for 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide is CCOc1cc2c(N3C[C@@H]4NC(=O)O[C@@H]4C3)ccnc2cc1C(N)=O.
What is the InChIKey of 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide?
The InChIKey is RSFWOQLWUOTABJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-24-14-6-9-11(5-10(14)16(18)22)19-4-3-13(9)21-7-12-15(8-21)25-17(23)20-12/h3-6,12,15H,2,7-8H2,1H3,(H2,18,22)(H,20,23)/t12-,15+/m0/s1.
What are the key properties of 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide?
4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-ethoxyquinoline-7-carboxamide is sourced from PubChem (CID 138679845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).