methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C27H29N5O4 — CID 170422524

IUPACmethyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCN(c3ccc4cc(-c5ccccc5O)nnc4c3)CC2)no1)C(C)C
InChIInChI=1S/C27H29N5O4/c1-17(2)26(27(34)35-3)24-16-25(30-36-24)32-12-10-31(11-13-32)19-9-8-18-14-22(29-28-21(18)15-19)20-6-4-5-7-23(20)33/h4-9,14-17,26,33H,10-13H2,1-3H3
InChIKeyWRZWAFBQCZKQJK-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 170422524) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
PubChem CID170422524
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Namemethyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
SMILESCOC(=O)C(c1cc(N2CCN(c3ccc4cc(-c5ccccc5O)nnc4c3)CC2)no1)C(C)C
InChIInChI=1S/C27H29N5O4/c1-17(2)26(27(34)35-3)24-16-25(30-36-24)32-12-10-31(11-13-32)19-9-8-18-14-22(29-28-21(18)15-19)20-6-4-5-7-23(20)33/h4-9,14-17,26,33H,10-13H2,1-3H3
InChIKeyWRZWAFBQCZKQJK-UHFFFAOYSA-N
XLogP4.23
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The IUPAC name of methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 170422524) is methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCN(c3ccc4cc(-c5ccccc5O)nnc4c3)CC2)no1)C(C)C.
What is the InChIKey of methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
The InChIKey is WRZWAFBQCZKQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-17(2)26(27(34)35-3)24-16-25(30-36-24)32-12-10-31(11-13-32)19-9-8-18-14-22(29-28-21(18)15-19)20-6-4-5-7-23(20)33/h4-9,14-17,26,33H,10-13H2,1-3H3.
What are the key properties of methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?
methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 487.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[3-(2-hydroxyphenyl)cinnolin-7-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 170422524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).