1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one

C26H29N5O5S — CID 166627859

IUPAC1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one
SMILESCNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccn2cc(C)nc12
InChIInChI=1S/C26H29N5O5S/c1-17-12-29-7-3-4-21(25(29)28-17)22(11-27-2)26(32)30-13-18-15-31(16-19(18)14-30)37(33,34)20-5-6-23-24(10-20)36-9-8-35-23/h3-7,10,12,22,27H,8-9,11,13-16H2,1-2H3
InChIKeySGXFCXPZSTYXBP-UHFFFAOYSA-N
MW523.62 g/mol
LogP1.56
Rot. Bonds6

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one

1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one (PubChem CID 166627859) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one
PubChem CID166627859
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one
SMILESCNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccn2cc(C)nc12
InChIInChI=1S/C26H29N5O5S/c1-17-12-29-7-3-4-21(25(29)28-17)22(11-27-2)26(32)30-13-18-15-31(16-19(18)14-30)37(33,34)20-5-6-23-24(10-20)36-9-8-35-23/h3-7,10,12,22,27H,8-9,11,13-16H2,1-2H3
InChIKeySGXFCXPZSTYXBP-UHFFFAOYSA-N
XLogP1.56
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one (CID 166627859) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one is CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccn2cc(C)nc12.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one?
The InChIKey is SGXFCXPZSTYXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-17-12-29-7-3-4-21(25(29)28-17)22(11-27-2)26(32)30-13-18-15-31(16-19(18)14-30)37(33,34)20-5-6-23-24(10-20)36-9-8-35-23/h3-7,10,12,22,27H,8-9,11,13-16H2,1-2H3.
What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one?
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one has a molecular weight of 523.62 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(methylamino)-2-(2-methylimidazo[1,2-a]pyridin-8-yl)propan-1-one is sourced from PubChem (CID 166627859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).