6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C33H38N8O2 — CID 177283796

About 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 177283796) has the molecular formula C33H38N8O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 177283796
• Molecular Formula: C33H38N8O2
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.31
• IUPAC Name: 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-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(O)(CC)C1(CC1)C2
• InChI: InChI=1S/C33H38N8O2/c1-4-14-40-30(42)26-16-34-31(35-24-7-9-25(10-8-24)39-19-22-17-38(3)18-23(22)20-39)37-29(26)41(40)27-11-6-21-15-32(12-13-32)33(43,5-2)28(21)36-27/h4,6-11,16,22-23,43H,1,5,12-15,17-20H2,2-3H3,(H,34,35,37)/t22-,23+,33?
• InChIKey: RNDYZYZRAYMNSG-KXUXMNAGSA-N
• XLogP: 3.84
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 177283796) is 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-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(O)(CC)C1(CC1)C2.

What is the InChIKey of 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is RNDYZYZRAYMNSG-KXUXMNAGSA-N. The full InChI is InChI=1S/C33H38N8O2/c1-4-14-40-30(42)26-16-34-31(35-24-7-9-25(10-8-24)39-19-22-17-38(3)18-23(22)20-39)37-29(26)41(40)27-11-6-21-15-32(12-13-32)33(43,5-2)28(21)36-27/h4,6-11,16,22-23,43H,1,5,12-15,17-20H2,2-3H3,(H,34,35,37)/t22-,23+,33?.

What are the key properties of 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 578.72 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]anilino]-1-(7-ethyl-7-hydroxyspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 177283796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).