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

C33H37N5O5 — CID 155208225

IUPAC3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)CCC2CCCO2)CC1
InChIInChI=1S/C33H37N5O5/c1-33(13-15-36(16-14-33)29(40)12-8-23-4-3-17-43-23)37-20-21(19-34-37)18-22-7-9-26-30-24(22)5-2-6-25(30)32(42)38(26)27-10-11-28(39)35-31(27)41/h2,5-7,9,19-20,23,27H,3-4,8,10-18H2,1H3,(H,35,39,41)
InChIKeyFKKQPYSOZKYOSJ-UHFFFAOYSA-N
MW583.69 g/mol
LogP3.69
Rot. Bonds7

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

3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155208225) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155208225
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Name3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)CCC2CCCO2)CC1
InChIInChI=1S/C33H37N5O5/c1-33(13-15-36(16-14-33)29(40)12-8-23-4-3-17-43-23)37-20-21(19-34-37)18-22-7-9-26-30-24(22)5-2-6-25(30)32(42)38(26)27-10-11-28(39)35-31(27)41/h2,5-7,9,19-20,23,27H,3-4,8,10-18H2,1H3,(H,35,39,41)
InChIKeyFKKQPYSOZKYOSJ-UHFFFAOYSA-N
XLogP3.69
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155208225) is 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(C(=O)CCC2CCCO2)CC1.
What is the InChIKey of 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is FKKQPYSOZKYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-33(13-15-36(16-14-33)29(40)12-8-23-4-3-17-43-23)37-20-21(19-34-37)18-22-7-9-26-30-24(22)5-2-6-25(30)32(42)38(26)27-10-11-28(39)35-31(27)41/h2,5-7,9,19-20,23,27H,3-4,8,10-18H2,1H3,(H,35,39,41).
What are the key properties of 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 583.69 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[4-methyl-1-[3-(oxolan-2-yl)propanoyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155208225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).