6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C44H40N8O5S2 — CID 159485915

IUPAC6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cnccc1-c1ccnc2c1C(=O)N(CCc1ccc3ccccc3n1)C2.O=C1c2c(N3CCS(=O)(=O)CC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C24H20N4O2.C20H20N4O3S2/c1-30-22-14-25-11-8-18(22)19-9-12-26-21-15-28(24(29)23(19)21)13-10-17-7-6-16-4-2-3-5-20(16)27-17;25-20-19-15(21-7-5-16(19)23-9-11-29(26,27)12-10-23)13-24(20)8-6-18-22-14-3-1-2-4-17(14)28-18/h2-9,11-12,14H,10,13,15H2,1H3;1-5,7H,6,8-13H2
InChIKeyLXOQOYNZHUJYEI-UHFFFAOYSA-N
MW824.99 g/mol
LogP6.02
Rot. Bonds9

About 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 159485915) has the molecular formula C44H40N8O5S2 and a molecular weight of 824.99 g/mol. Its IUPAC name is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID159485915
Molecular FormulaC44H40N8O5S2
Molecular Weight824.99 g/mol
Exact Mass824.26
IUPAC Name6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cnccc1-c1ccnc2c1C(=O)N(CCc1ccc3ccccc3n1)C2.O=C1c2c(N3CCS(=O)(=O)CC3)ccnc2CN1CCc1nc2ccccc2s1
InChIInChI=1S/C24H20N4O2.C20H20N4O3S2/c1-30-22-14-25-11-8-18(22)19-9-12-26-21-15-28(24(29)23(19)21)13-10-17-7-6-16-4-2-3-5-20(16)27-17;25-20-19-15(21-7-5-16(19)23-9-11-29(26,27)12-10-23)13-24(20)8-6-18-22-14-3-1-2-4-17(14)28-18/h2-9,11-12,14H,10,13,15H2,1H3;1-5,7H,6,8-13H2
InChIKeyLXOQOYNZHUJYEI-UHFFFAOYSA-N
XLogP6.02
TPSA151.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 71149229
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(4,4-difluoropiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149724
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149524
7-(4-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71150097
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
7-morpholin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149442
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(oxetan-3-ylamino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71149609
7-(2-methoxypyrimidin-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149254
2-[2-(1,3-benzothiazol-2-yl)ethyl]-5-methyl-7-morpholin-4-yl-3H-pyrrolo[3,4-c]pyridine-1,6-dione
CID 86296477
7-(6-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149812
7-piperazin-1-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149578
4-propan-2-yloxy-7-pyridin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149748

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 159485915) is 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cnccc1-c1ccnc2c1C(=O)N(CCc1ccc3ccccc3n1)C2.O=C1c2c(N3CCS(=O)(=O)CC3)ccnc2CN1CCc1nc2ccccc2s1.
What is the InChIKey of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LXOQOYNZHUJYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C20H20N4O3S2/c1-30-22-14-25-11-8-18(22)19-9-12-26-21-15-28(24(29)23(19)21)13-10-17-7-6-16-4-2-3-5-20(16)27-17;25-20-19-15(21-7-5-16(19)23-9-11-29(26,27)12-10-23)13-24(20)8-6-18-22-14-3-1-2-4-17(14)28-18/h2-9,11-12,14H,10,13,15H2,1H3;1-5,7H,6,8-13H2.
What are the key properties of 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 824.99 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzothiazol-2-yl)ethyl]-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-methoxy-4-pyridinyl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159485915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).