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

C31H36N6O4 — CID 170351322

IUPACethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]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(-c6ccccc6OCOC)cc5c4)C3)C2)cn1
InChIInChI=1S/C31H36N6O4/c1-5-40-30(38)29(21(2)3)37-15-24(14-32-37)36-18-31(19-36)16-35(17-31)23-10-11-26-22(12-23)13-27(34-33-26)25-8-6-7-9-28(25)41-20-39-4/h6-15,21,29H,5,16-20H2,1-4H3
InChIKeyLZAKJOQLNHUSIK-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.56
Rot. Bonds10

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

ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate (PubChem CID 170351322) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]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-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate
PubChem CID170351322
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Nameethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]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(-c6ccccc6OCOC)cc5c4)C3)C2)cn1
InChIInChI=1S/C31H36N6O4/c1-5-40-30(38)29(21(2)3)37-15-24(14-32-37)36-18-31(19-36)16-35(17-31)23-10-11-26-22(12-23)13-27(34-33-26)25-8-6-7-9-28(25)41-20-39-4/h6-15,21,29H,5,16-20H2,1-4H3
InChIKeyLZAKJOQLNHUSIK-UHFFFAOYSA-N
XLogP4.56
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]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-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate (CID 170351322) is ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]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-(methoxymethoxy)phenyl]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-(methoxymethoxy)phenyl]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(-c6ccccc6OCOC)cc5c4)C3)C2)cn1.
What is the InChIKey of ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate?
The InChIKey is LZAKJOQLNHUSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-5-40-30(38)29(21(2)3)37-15-24(14-32-37)36-18-31(19-36)16-35(17-31)23-10-11-26-22(12-23)13-27(34-33-26)25-8-6-7-9-28(25)41-20-39-4/h6-15,21,29H,5,16-20H2,1-4H3.
What are the key properties of ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate?
ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate has a molecular weight of 556.67 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoate is sourced from PubChem (CID 170351322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).