1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone

C24H22N4O6S — CID 166634037

IUPAC1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone
SMILESO=C(C(O)c1cccc2ncccc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIInChI=1S/C24H22N4O6S/c29-22(19-3-1-5-20-18(19)4-2-6-25-20)24(30)27-11-15-13-28(14-16(15)12-27)35(31,32)17-9-21-23(26-10-17)34-8-7-33-21/h1-6,9-10,22,29H,7-8,11-14H2
InChIKeySMTNYZAYBIHAIO-UHFFFAOYSA-N
MW494.53 g/mol
LogP1.28
Rot. Bonds4

About 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone

1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone (PubChem CID 166634037) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone
PubChem CID166634037
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone
SMILESO=C(C(O)c1cccc2ncccc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2
InChIInChI=1S/C24H22N4O6S/c29-22(19-3-1-5-20-18(19)4-2-6-25-20)24(30)27-11-15-13-28(14-16(15)12-27)35(31,32)17-9-21-23(26-10-17)34-8-7-33-21/h1-6,9-10,22,29H,7-8,11-14H2
InChIKeySMTNYZAYBIHAIO-UHFFFAOYSA-N
XLogP1.28
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.28
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]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone?
The IUPAC name of 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone (CID 166634037) is 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone.
What is the SMILES notation for 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone?
The canonical SMILES for 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone is O=C(C(O)c1cccc2ncccc12)N1CC2=C(C1)CN(S(=O)(=O)c1cnc3c(c1)OCCO3)C2.
What is the InChIKey of 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone?
The InChIKey is SMTNYZAYBIHAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c29-22(19-3-1-5-20-18(19)4-2-6-25-20)24(30)27-11-15-13-28(14-16(15)12-27)35(31,32)17-9-21-23(26-10-17)34-8-7-33-21/h1-6,9-10,22,29H,7-8,11-14H2.
What are the key properties of 1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone?
1-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone has a molecular weight of 494.53 g/mol, XLogP of 1.28, 4 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]dioxino[2,3-b]pyridin-7-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-quinolin-5-ylethanone is sourced from PubChem (CID 166634037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).