(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one

C19H17N3O4S — CID 132547348

IUPAC(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one
SMILESCN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIInChI=1S/C19H17N3O4S/c1-21-17-4-6-20-9-14(17)15-10-22(11-16(15)19(21)23)27(24,25)13-2-3-18-12(8-13)5-7-26-18/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyQODWZTUPLVMSQR-HZPDHXFCSA-N
MW383.43 g/mol
LogP2.21
Rot. Bonds2

About (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one

(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one (PubChem CID 132547348) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one.

Molecular Properties

Compound Name(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one
PubChem CID132547348
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one
SMILESCN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIInChI=1S/C19H17N3O4S/c1-21-17-4-6-20-9-14(17)15-10-22(11-16(15)19(21)23)27(24,25)13-2-3-18-12(8-13)5-7-26-18/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyQODWZTUPLVMSQR-HZPDHXFCSA-N
XLogP2.21
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one?
The IUPAC name of (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one (CID 132547348) is (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one.
What is the SMILES notation for (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one?
The canonical SMILES for (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one is CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21.
What is the InChIKey of (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one?
The InChIKey is QODWZTUPLVMSQR-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-21-17-4-6-20-9-14(17)15-10-22(11-16(15)19(21)23)27(24,25)13-2-3-18-12(8-13)5-7-26-18/h2-9,15-16H,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one?
(3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one has a molecular weight of 383.43 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-(1-benzofuran-5-ylsulfonyl)-5-methyl-1,3,3a,9b-tetrahydropyrrolo[3,4-c][1,6]naphthyridin-4-one is sourced from PubChem (CID 132547348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).