(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C30H33N5O3 — CID 167187644

About (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 167187644) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 167187644
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(CN2CCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5[C@@H]4CCC(=O)NC4=O)cn3)CC2)CC1
• InChI: InChI=1S/C30H33N5O3/c1-30(11-12-30)18-33-13-9-21(10-14-33)34-17-19(16-31-34)15-20-5-6-24-27-22(20)3-2-4-23(27)29(38)35(24)25-7-8-26(36)32-28(25)37/h2-6,16-17,21,25H,7-15,18H2,1H3,(H,32,36,37)/t25-/m1/s1
• InChIKey: WQOTXYNMPQZLFU-RUZDIDTESA-N
• XLogP: 3.83
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 167187644) is (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(CN2CCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5[C@@H]4CCC(=O)NC4=O)cn3)CC2)CC1.

What is the InChIKey of (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is WQOTXYNMPQZLFU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(11-12-30)18-33-13-9-21(10-14-33)34-17-19(16-31-34)15-20-5-6-24-27-22(20)3-2-4-23(27)29(38)35(24)25-7-8-26(36)32-28(25)37/h2-6,16-17,21,25H,7-15,18H2,1H3,(H,32,36,37)/t25-/m1/s1.

What are the key properties of (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 511.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167187644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).