ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate

C29H32N6O3 — CID 170350992

IUPACethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)n1cc(N2CC3(CN(c4ccc5nnc(-c6ccccc6O)cc5c4)C3)C2)cn1
InChIInChI=1S/C29H32N6O3/c1-4-38-28(37)27(19(2)3)35-14-22(13-30-35)34-17-29(18-34)15-33(16-29)21-9-10-24-20(11-21)12-25(32-31-24)23-7-5-6-8-26(23)36/h5-14,19,27,36H,4,15-18H2,1-3H3
InChIKeyBZLQBBPYZDSDCJ-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.29
Rot. Bonds7

About ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate

ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate (PubChem CID 170350992) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate
PubChem CID170350992
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Nameethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)n1cc(N2CC3(CN(c4ccc5nnc(-c6ccccc6O)cc5c4)C3)C2)cn1
InChIInChI=1S/C29H32N6O3/c1-4-38-28(37)27(19(2)3)35-14-22(13-30-35)34-17-29(18-34)15-33(16-29)21-9-10-24-20(11-21)12-25(32-31-24)23-7-5-6-8-26(23)36/h5-14,19,27,36H,4,15-18H2,1-3H3
InChIKeyBZLQBBPYZDSDCJ-UHFFFAOYSA-N
XLogP4.29
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate (CID 170350992) is ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate is CCOC(=O)C(C(C)C)n1cc(N2CC3(CN(c4ccc5nnc(-c6ccccc6O)cc5c4)C3)C2)cn1.
What is the InChIKey of ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate?
The InChIKey is BZLQBBPYZDSDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-4-38-28(37)27(19(2)3)35-14-22(13-30-35)34-17-29(18-34)15-33(16-29)21-9-10-24-20(11-21)12-25(32-31-24)23-7-5-6-8-26(23)36/h5-14,19,27,36H,4,15-18H2,1-3H3.
What are the key properties of ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate?
ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate has a molecular weight of 512.61 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 170350992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).