1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one

C26H30N4O — CID 177305799

IUPAC1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
SMILESCC(C1CCC1)N1CCC(n2cc(CN3C(=O)c4cccc5cccc3c45)cn2)CC1
InChIInChI=1S/C26H30N4O/c1-18(20-5-2-6-20)28-13-11-22(12-14-28)30-17-19(15-27-30)16-29-24-10-4-8-21-7-3-9-23(25(21)24)26(29)31/h3-4,7-10,15,17-18,20,22H,2,5-6,11-14,16H2,1H3
InChIKeyXFXYBQXVLSIIGK-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.02
Rot. Bonds5

About 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one

1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one (PubChem CID 177305799) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
PubChem CID177305799
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
SMILESCC(C1CCC1)N1CCC(n2cc(CN3C(=O)c4cccc5cccc3c45)cn2)CC1
InChIInChI=1S/C26H30N4O/c1-18(20-5-2-6-20)28-13-11-22(12-14-28)30-17-19(15-27-30)16-29-24-10-4-8-21-7-3-9-23(25(21)24)26(29)31/h3-4,7-10,15,17-18,20,22H,2,5-6,11-14,16H2,1H3
InChIKeyXFXYBQXVLSIIGK-UHFFFAOYSA-N
XLogP5.02
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one (CID 177305799) is 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one is CC(C1CCC1)N1CCC(n2cc(CN3C(=O)c4cccc5cccc3c45)cn2)CC1.
What is the InChIKey of 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is XFXYBQXVLSIIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-18(20-5-2-6-20)28-13-11-22(12-14-28)30-17-19(15-27-30)16-29-24-10-4-8-21-7-3-9-23(25(21)24)26(29)31/h3-4,7-10,15,17-18,20,22H,2,5-6,11-14,16H2,1H3.
What are the key properties of 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 414.55 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(1-cyclobutylethyl)piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 177305799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).