3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine

C25H27N3O4S — CID 162773034

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C25H27N3O4S/c1-26-10-9-22(18-5-3-2-4-6-18)23-13-19-16-28(17-20(19)15-27-23)33(29,30)21-7-8-24-25(14-21)32-12-11-31-24/h2-8,13-15,22,26H,9-12,16-17H2,1H3
InChIKeyFMFISZQNTWHYRL-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.30
Rot. Bonds7

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine

3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine (PubChem CID 162773034) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
PubChem CID162773034
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C25H27N3O4S/c1-26-10-9-22(18-5-3-2-4-6-18)23-13-19-16-28(17-20(19)15-27-23)33(29,30)21-7-8-24-25(14-21)32-12-11-31-24/h2-8,13-15,22,26H,9-12,16-17H2,1H3
InChIKeyFMFISZQNTWHYRL-UHFFFAOYSA-N
XLogP3.30
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine (CID 162773034) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine is CNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is FMFISZQNTWHYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-26-10-9-22(18-5-3-2-4-6-18)23-13-19-16-28(17-20(19)15-27-23)33(29,30)21-7-8-24-25(14-21)32-12-11-31-24/h2-8,13-15,22,26H,9-12,16-17H2,1H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 465.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 162773034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).