6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C93H108N24O3 — CID 167568249

About 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167568249) has the molecular formula C93H108N24O3 and a molecular weight of 1610.05 g/mol. Its IUPAC name is 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 167568249
• Molecular Formula: C93H108N24O3
• Molecular Weight: 1610.05 g/mol
• Exact Mass: 1608.90
• IUPAC Name: 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)C(C)(C)CCC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)C(C)CC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)C(C)(C)CCC2
• InChI: InChI=1S/C32H38N8O.C31H36N8O.C30H34N8O/c1-5-15-39-30(41)26-16-33-31(34-24-9-11-25(12-10-24)38-19-22-17-37(4)18-23(22)20-38)36-29(26)40(39)27-13-8-21-7-6-14-32(2,3)28(21)35-27;1-4-14-38-29(40)25-17-33-30(34-23-8-10-24(11-9-23)37-18-21-15-32-16-22(21)19-37)36-28(25)39(38)26-12-7-20-6-5-13-31(2,3)27(20)35-26;1-4-13-37-29(39)25-14-31-30(34-28(25)38(37)26-12-7-20-6-5-19(2)27(20)33-26)32-23-8-10-24(11-9-23)36-17-21-15-35(3)16-22(21)18-36/h5,8-13,16,22-23H,1,6-7,14-15,17-20H2,2-4H3,(H,33,34,36);4,7-12,17,21-22,32H,1,5-6,13-16,18-19H2,2-3H3,(H,33,34,36);4,7-12,14,19,21-22H,1,5-6,13,15-18H2,2-3H3,(H,31,32,34)/t22-,23+;21-,22+;19?,21-,22+
• InChIKey: FOGSULVDIHYGIA-NPNLISEYSA-N
• XLogP: 12.65
• TPSA: 261.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.05
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 167568249) is 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)C(C)(C)CCC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)C(C)CC2.C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CNC[C@H]5C4)cc3)nc2n1-c1ccc2c(n1)C(C)(C)CCC2.

What is the InChIKey of 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is FOGSULVDIHYGIA-NPNLISEYSA-N. The full InChI is InChI=1S/C32H38N8O.C31H36N8O.C30H34N8O/c1-5-15-39-30(41)26-16-33-31(34-24-9-11-25(12-10-24)38-19-22-17-37(4)18-23(22)20-38)36-29(26)40(39)27-13-8-21-7-6-14-32(2,3)28(21)35-27;1-4-14-38-29(40)25-17-33-30(34-23-8-10-24(11-9-23)37-18-21-15-32-16-22(21)19-37)36-28(25)39(38)26-12-7-20-6-5-13-31(2,3)27(20)35-26;1-4-13-37-29(39)25-14-31-30(34-28(25)38(37)26-12-7-20-6-5-19(2)27(20)33-26)32-23-8-10-24(11-9-23)36-17-21-15-35(3)16-22(21)18-36/h5,8-13,16,22-23H,1,6-7,14-15,17-20H2,2-4H3,(H,33,34,36);4,7-12,17,21-22,32H,1,5-6,13-16,18-19H2,2-3H3,(H,33,34,36);4,7-12,14,19,21-22H,1,5-6,13,15-18H2,2-3H3,(H,31,32,34)/t22-,23+;21-,22+;19?,21-,22+.

What are the key properties of 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 1610.05 g/mol, XLogP of 12.65, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(8,8-dimethyl-6,7-dihydro-5H-quinolin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;6-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167568249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).