3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol

C42H52N10O6 — CID 176963148

About 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol

3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 176963148) has the molecular formula C42H52N10O6 and a molecular weight of 792.94 g/mol. Its IUPAC name is 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol
• PubChem CID: 176963148
• Molecular Formula: C42H52N10O6
• Molecular Weight: 792.94 g/mol
• Exact Mass: 792.41
• IUPAC Name: 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol
• SMILES: CC1(Oc2cc3c(-c4cc(N5CCC(O)CC5)ncn4)n[nH]c3cn2)CC1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OCC4CCC4)CC3)cc21
• InChI: InChI=1S/C23H30N4O4.C19H22N6O2/c1-25-20-13-16(26-11-9-17(10-12-26)31-14-15-3-2-4-15)5-6-18(20)27(23(25)30)19-7-8-21(28)24-22(19)29;1-19(4-5-19)27-17-8-13-15(10-20-17)23-24-18(13)14-9-16(22-11-21-14)25-6-2-12(26)3-7-25/h5-6,13,15,17,19H,2-4,7-12,14H2,1H3,(H,24,28,29);8-12,26H,2-7H2,1H3,(H,23,24)
• InChIKey: NBQYWKAIVRFPNV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 185.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol?

The IUPAC name of 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol (CID 176963148) is 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol.

What is the SMILES notation for 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol?

The canonical SMILES for 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol is CC1(Oc2cc3c(-c4cc(N5CCC(O)CC5)ncn4)n[nH]c3cn2)CC1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(OCC4CCC4)CC3)cc21.

What is the InChIKey of 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol?

The InChIKey is NBQYWKAIVRFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.C19H22N6O2/c1-25-20-13-16(26-11-9-17(10-12-26)31-14-15-3-2-4-15)5-6-18(20)27(23(25)30)19-7-8-21(28)24-22(19)29;1-19(4-5-19)27-17-8-13-15(10-20-17)23-24-18(13)14-9-16(22-11-21-14)25-6-2-12(26)3-7-25/h5-6,13,15,17,19H,2-4,7-12,14H2,1H3,(H,24,28,29);8-12,26H,2-7H2,1H3,(H,23,24).

What are the key properties of 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol?

3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 792.94 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;1-[6-[5-(1-methylcyclopropyl)oxy-1H-pyrazolo[3,4-c]pyridin-3-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 176963148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).