tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate

C28H31N3O4 — CID 134413845

IUPACtert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(=O)c2cc(-c3cc(O)cc4ccccc34)ccc2n1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)30-13-11-20(12-14-30)31-25-10-9-19(16-24(25)26(33)29(31)4)23-17-21(32)15-18-7-5-6-8-22(18)23/h5-10,15-17,20,32H,11-14H2,1-4H3
InChIKeyALHMLOUYTKDEAG-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate (PubChem CID 134413845) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate
PubChem CID134413845
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Nametert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(=O)c2cc(-c3cc(O)cc4ccccc34)ccc2n1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)30-13-11-20(12-14-30)31-25-10-9-19(16-24(25)26(33)29(31)4)23-17-21(32)15-18-7-5-6-8-22(18)23/h5-10,15-17,20,32H,11-14H2,1-4H3
InChIKeyALHMLOUYTKDEAG-UHFFFAOYSA-N
XLogP5.44
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate (CID 134413845) is tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate is Cn1c(=O)c2cc(-c3cc(O)cc4ccccc34)ccc2n1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ALHMLOUYTKDEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-28(2,3)35-27(34)30-13-11-20(12-14-30)31-25-10-9-19(16-24(25)26(33)29(31)4)23-17-21(32)15-18-7-5-6-8-22(18)23/h5-10,15-17,20,32H,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-hydroxynaphthalen-1-yl)-2-methyl-3-oxoindazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134413845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).