2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide

C106H131N19O10S6 — CID 165045757

About 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide

2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide (PubChem CID 165045757) has the molecular formula C106H131N19O10S6 and a molecular weight of 2023.74 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide.

Molecular Properties

• Compound Name: 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide
• PubChem CID: 165045757
• Molecular Formula: C106H131N19O10S6
• Molecular Weight: 2023.74 g/mol
• Exact Mass: 2021.87
• IUPAC Name: 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide
• SMILES: CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(C4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC4CO5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.O=S=O
• InChI: InChI=1S/2C22H26N4O2S.C22H27N3O2S.2C20H26N4OS.O2S/c1-11-20(29-13(3)23-11)18-6-15-8-25(12(2)14-4-5-14)22(27)19(15)21(24-18)26-9-17-7-16(26)10-28-17;1-11-20(29-13(3)23-11)18-6-15-8-26(12(2)14-4-5-14)22(27)19(15)21(24-18)25-9-16-7-17(10-25)28-16;1-12-21(28-14(3)23-12)18-10-17-11-25(13(2)15-4-5-15)22(26)19(17)20(24-18)16-6-8-27-9-7-16;2*1-5-8-21-19-17-15(10-24(20(17)25)12(3)14-6-7-14)9-16(23-19)18-11(2)22-13(4)26-18;1-3-2/h2*6,12,14,16-17H,4-5,7-10H2,1-3H3;10,13,15-16H,4-9,11H2,1-3H3;2*9,12,14H,5-8,10H2,1-4H3,(H,21,23);/t2*12-,16?,17?;13-;2*12-;/m00000./s1
• InChIKey: OWBQNCBHRNLZPZ-FVQFBTPDSA-N
• XLogP: 19.70
• TPSA: 322.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.74
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?

The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide (CID 165045757) is 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide.

What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?

The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide is CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.CCCNc1nc(-c2sc(C)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2.Cc1nc(C)c(-c2cc3c(c(C4CCOCC4)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC(C4)O5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.Cc1nc(C)c(-c2cc3c(c(N4CC5CC4CO5)n2)C(=O)N([C@@H](C)C2CC2)C3)s1.O=S=O.

What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?

The InChIKey is OWBQNCBHRNLZPZ-FVQFBTPDSA-N. The full InChI is InChI=1S/2C22H26N4O2S.C22H27N3O2S.2C20H26N4OS.O2S/c1-11-20(29-13(3)23-11)18-6-15-8-25(12(2)14-4-5-14)22(27)19(15)21(24-18)26-9-17-7-16(26)10-28-17;1-11-20(29-13(3)23-11)18-6-15-8-26(12(2)14-4-5-14)22(27)19(15)21(24-18)25-9-16-7-17(10-25)28-16;1-12-21(28-14(3)23-12)18-10-17-11-25(13(2)15-4-5-15)22(26)19(17)20(24-18)16-6-8-27-9-7-16;2*1-5-8-21-19-17-15(10-24(20(17)25)12(3)14-6-7-14)9-16(23-19)18-11(2)22-13(4)26-18;1-3-2/h2*6,12,14,16-17H,4-5,7-10H2,1-3H3;10,13,15-16H,4-9,11H2,1-3H3;2*9,12,14H,5-8,10H2,1-4H3,(H,21,23);/t2*12-,16?,17?;13-;2*12-;/m00000./s1.

What are the key properties of 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide?

2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide has a molecular weight of 2023.74 g/mol, XLogP of 19.70, 24 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(oxan-4-yl)-1H-pyrrolo[3,4-c]pyridin-3-one;bis(2-[(1S)-1-cyclopropylethyl]-6-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(propylamino)-1H-pyrrolo[3,4-c]pyridin-3-one);sulfur dioxide is sourced from PubChem (CID 165045757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).