tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate

C26H30N4O4 — CID 155194276

IUPACtert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C26H30N4O4/c1-25(2,3)34-24(33)29-12-10-26(4,11-13-29)30-15-16(14-27-30)22(31)18-8-9-20-21-17(18)6-5-7-19(21)23(32)28-20/h5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32)
InChIKeyBBZMUZMWXIJDBW-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.43
Rot. Bonds3

About tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 155194276) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID155194276
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Nametert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1
InChIInChI=1S/C26H30N4O4/c1-25(2,3)34-24(33)29-12-10-26(4,11-13-29)30-15-16(14-27-30)22(31)18-8-9-20-21-17(18)6-5-7-19(21)23(32)28-20/h5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32)
InChIKeyBBZMUZMWXIJDBW-UHFFFAOYSA-N
XLogP4.43
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate (CID 155194276) is tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(n2cc(C(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is BBZMUZMWXIJDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-25(2,3)34-24(33)29-12-10-26(4,11-13-29)30-15-16(14-27-30)22(31)18-8-9-20-21-17(18)6-5-7-19(21)23(32)28-20/h5-9,14-15,22,31H,10-13H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155194276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).