1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one

C18H21N3O3 — CID 166314889

IUPAC1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one
SMILESN[C@@]12CCOC[C@@H]1CN(C(=O)Cn1ccc(=O)c3ccccc31)C2
InChIInChI=1S/C18H21N3O3/c19-18-6-8-24-11-13(18)9-21(12-18)17(23)10-20-7-5-16(22)14-3-1-2-4-15(14)20/h1-5,7,13H,6,8-12,19H2/t13-,18+/m0/s1
InChIKeyMBQKWCUSNZNOLA-SCLBCKFNSA-N
MW327.38 g/mol
LogP0.58
Rot. Bonds2

About 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one

1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one (PubChem CID 166314889) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one
PubChem CID166314889
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one
SMILESN[C@@]12CCOC[C@@H]1CN(C(=O)Cn1ccc(=O)c3ccccc31)C2
InChIInChI=1S/C18H21N3O3/c19-18-6-8-24-11-13(18)9-21(12-18)17(23)10-20-7-5-16(22)14-3-1-2-4-15(14)20/h1-5,7,13H,6,8-12,19H2/t13-,18+/m0/s1
InChIKeyMBQKWCUSNZNOLA-SCLBCKFNSA-N
XLogP0.58
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one 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 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one?
The IUPAC name of 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one (CID 166314889) is 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one.
What is the SMILES notation for 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one?
The canonical SMILES for 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one is N[C@@]12CCOC[C@@H]1CN(C(=O)Cn1ccc(=O)c3ccccc31)C2.
What is the InChIKey of 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one?
The InChIKey is MBQKWCUSNZNOLA-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H21N3O3/c19-18-6-8-24-11-13(18)9-21(12-18)17(23)10-20-7-5-16(22)14-3-1-2-4-15(14)20/h1-5,7,13H,6,8-12,19H2/t13-,18+/m0/s1.
What are the key properties of 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one?
1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one has a molecular weight of 327.38 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,7aS)-7a-amino-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-oxoethyl]quinolin-4-one is sourced from PubChem (CID 166314889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).