3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

C30H32N6O4 — CID 164836538

About 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (PubChem CID 164836538) has the molecular formula C30H32N6O4 and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
• PubChem CID: 164836538
• Molecular Formula: C30H32N6O4
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O
• InChI: InChI=1S/C30H32N6O4/c1-30(10-3-11-30)29(40)34-12-8-20(9-13-34)35-17-18(15-32-35)14-19-16-31-26-25-21(19)4-2-5-22(25)28(39)36(26)23-6-7-24(37)33-27(23)38/h2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/i23D
• InChIKey: RQTQDEOJMISADS-WBQFYUNPSA-N
• XLogP: 3.14
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (CID 164836538) is 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is [2H]C1(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)cnc2c34)CCC(=O)NC1=O.

What is the InChIKey of 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?

The InChIKey is RQTQDEOJMISADS-WBQFYUNPSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-30(10-3-11-30)29(40)34-12-8-20(9-13-34)35-17-18(15-32-35)14-19-16-31-26-25-21(19)4-2-5-22(25)28(39)36(26)23-6-7-24(37)33-27(23)38/h2,4-5,15-17,20,23H,3,6-14H2,1H3,(H,33,37,38)/i23D.

What are the key properties of 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?

3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione has a molecular weight of 541.63 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-3-[9-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164836538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).