tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate

C31H35N5O4 — CID 167599224

About tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167599224) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167599224
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C31H35N5O4/c1-19-8-10-26(28(37)33-19)36-25-11-9-21(23-6-5-7-24(27(23)25)29(36)38)16-20-17-32-35(18-20)22-12-14-34(15-13-22)30(39)40-31(2,3)4/h5-7,9,11,17-18,22,26H,1,8,10,12-16H2,2-4H3,(H,33,37)
• InChIKey: SCMXLLVQVUTFBD-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 167599224) is tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate is C=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)OC(C)(C)C)CC6)c5)ccc2c34)C(=O)N1.

What is the InChIKey of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is SCMXLLVQVUTFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-19-8-10-26(28(37)33-19)36-25-11-9-21(23-6-5-7-24(27(23)25)29(36)38)16-20-17-32-35(18-20)22-12-14-34(15-13-22)30(39)40-31(2,3)4/h5-7,9,11,17-18,22,26H,1,8,10,12-16H2,2-4H3,(H,33,37).

What are the key properties of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167599224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).