3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane

C42H55N7O6 — CID 165048634

About 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane

3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane (PubChem CID 165048634) has the molecular formula C42H55N7O6 and a molecular weight of 753.95 g/mol. Its IUPAC name is 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane.

Molecular Properties

• Compound Name: 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane
• PubChem CID: 165048634
• Molecular Formula: C42H55N7O6
• Molecular Weight: 753.95 g/mol
• Exact Mass: 753.42
• IUPAC Name: 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane
• SMILES: C.C.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1C[C@H]2CC(C(=O)N3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C[C@H]2C1
• InChI: InChI=1S/C40H47N7O6.2CH4/c1-45-21-31(30-18-41-44-37(30)40(45)51)25-16-34(52-2)32(35(17-25)53-3)22-46-19-27-14-26(15-28(27)20-46)39(50)47-12-10-24(11-13-47)23-4-6-29(7-5-23)42-33-8-9-36(48)43-38(33)49;;/h4-7,16-18,21,24,26-28,33,42H,8-15,19-20,22H2,1-3H3,(H,41,44)(H,43,48,49);2*1H4/t26?,27-,28+,33?
• InChIKey: PHOMXCRNWXCANV-FNSANGQFSA-N
• XLogP: 5.30
• TPSA: 150.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane?

The IUPAC name of 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane (CID 165048634) is 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane.

What is the SMILES notation for 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane?

The canonical SMILES for 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane is C.C.COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1C[C@H]2CC(C(=O)N3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C[C@H]2C1.

What is the InChIKey of 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane?

The InChIKey is PHOMXCRNWXCANV-FNSANGQFSA-N. The full InChI is InChI=1S/C40H47N7O6.2CH4/c1-45-21-31(30-18-41-44-37(30)40(45)51)25-16-34(52-2)32(35(17-25)53-3)22-46-19-27-14-26(15-28(27)20-46)39(50)47-12-10-24(11-13-47)23-4-6-29(7-5-23)42-33-8-9-36(48)43-38(33)49;;/h4-7,16-18,21,24,26-28,33,42H,8-15,19-20,22H2,1-3H3,(H,41,44)(H,43,48,49);2*1H4/t26?,27-,28+,33?;;.

What are the key properties of 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane?

3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane has a molecular weight of 753.95 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[(3aS,6aR)-2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione;methane is sourced from PubChem (CID 165048634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).