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

C27H30N4O2 — CID 167409534

IUPAC6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one
SMILESCC1(C(=O)N2CCC(c3ccn(CCc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)CCC1
InChIInChI=1S/C27H30N4O2/c1-27(12-3-13-27)26(33)30-14-8-19(9-15-30)22-11-17-31(29-22)16-10-18-6-7-23-24-20(18)4-2-5-21(24)25(32)28-23/h2,4-7,11,17,19H,3,8-10,12-16H2,1H3,(H,28,32)
InChIKeyJAMZFXFAQGPUBQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.74
Rot. Bonds5

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

6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one (PubChem CID 167409534) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one
PubChem CID167409534
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one
SMILESCC1(C(=O)N2CCC(c3ccn(CCc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)CCC1
InChIInChI=1S/C27H30N4O2/c1-27(12-3-13-27)26(33)30-14-8-19(9-15-30)22-11-17-31(29-22)16-10-18-6-7-23-24-20(18)4-2-5-21(24)25(32)28-23/h2,4-7,11,17,19H,3,8-10,12-16H2,1H3,(H,28,32)
InChIKeyJAMZFXFAQGPUBQ-UHFFFAOYSA-N
XLogP4.74
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one (CID 167409534) is 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one is CC1(C(=O)N2CCC(c3ccn(CCc4ccc5c6c(cccc46)C(=O)N5)n3)CC2)CCC1.
What is the InChIKey of 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one?
The InChIKey is JAMZFXFAQGPUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-27(12-3-13-27)26(33)30-14-8-19(9-15-30)22-11-17-31(29-22)16-10-18-6-7-23-24-20(18)4-2-5-21(24)25(32)28-23/h2,4-7,11,17,19H,3,8-10,12-16H2,1H3,(H,28,32).
What are the key properties of 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one?
6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one has a molecular weight of 442.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]ethyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 167409534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).