tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate

C25H26N4O4 — CID 167541787

IUPACtert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1
InChIInChI=1S/C25H26N4O4/c1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20/h4-8,13-14,16,30H,9-12H2,1-3H3
InChIKeyFDCBPKUTCUQVRJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167541787) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167541787
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nametert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1
InChIInChI=1S/C25H26N4O4/c1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20/h4-8,13-14,16,30H,9-12H2,1-3H3
InChIKeyFDCBPKUTCUQVRJ-UHFFFAOYSA-N
XLogP3.39
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 167541787) is tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FDCBPKUTCUQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20/h4-8,13-14,16,30H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167541787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).