6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one

C26H28N4O2 — CID 155194969

IUPAC6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC1(C(=O)N2CCC(c3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)CCC1
InChIInChI=1S/C26H28N4O2/c1-26(11-3-12-26)25(32)29-13-8-17(9-14-29)21-10-15-30(28-21)16-18-6-7-22-23-19(18)4-2-5-20(23)24(31)27-22/h2,4-7,10,15,17H,3,8-9,11-14,16H2,1H3,(H,27,31)
InChIKeyABZIHBLTRXALOP-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.55
Rot. Bonds4

About 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one

6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 155194969) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID155194969
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC1(C(=O)N2CCC(c3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)CCC1
InChIInChI=1S/C26H28N4O2/c1-26(11-3-12-26)25(32)29-13-8-17(9-14-29)21-10-15-30(28-21)16-18-6-7-22-23-19(18)4-2-5-20(23)24(31)27-22/h2,4-7,10,15,17H,3,8-9,11-14,16H2,1H3,(H,27,31)
InChIKeyABZIHBLTRXALOP-UHFFFAOYSA-N
XLogP4.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one (CID 155194969) is 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one is CC1(C(=O)N2CCC(c3ccn(Cc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)CCC1.
What is the InChIKey of 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is ABZIHBLTRXALOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-26(11-3-12-26)25(32)29-13-8-17(9-14-29)21-10-15-30(28-21)16-18-6-7-22-23-19(18)4-2-5-20(23)24(31)27-22/h2,4-7,10,15,17H,3,8-9,11-14,16H2,1H3,(H,27,31).
What are the key properties of 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one?
6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 428.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 155194969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).