3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

C28H32N4O4 — CID 176886152

IUPAC3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
SMILESC=Cc1cc(N2CC3(C2)CN(C(=O)O)C3C(C)(C)C)cc2nnc(-c3ccccc3OCOC)cc12
InChIInChI=1S/C28H32N4O4/c1-6-18-11-19(31-14-28(15-31)16-32(26(33)34)25(28)27(2,3)4)12-22-21(18)13-23(30-29-22)20-9-7-8-10-24(20)36-17-35-5/h6-13,25H,1,14-17H2,2-5H3,(H,33,34)
InChIKeyJMWBMDUXIGXDDG-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.14
Rot. Bonds6

About 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 176886152) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
PubChem CID176886152
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
SMILESC=Cc1cc(N2CC3(C2)CN(C(=O)O)C3C(C)(C)C)cc2nnc(-c3ccccc3OCOC)cc12
InChIInChI=1S/C28H32N4O4/c1-6-18-11-19(31-14-28(15-31)16-32(26(33)34)25(28)27(2,3)4)12-22-21(18)13-23(30-29-22)20-9-7-8-10-24(20)36-17-35-5/h6-13,25H,1,14-17H2,2-5H3,(H,33,34)
InChIKeyJMWBMDUXIGXDDG-UHFFFAOYSA-N
XLogP5.14
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (CID 176886152) is 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is C=Cc1cc(N2CC3(C2)CN(C(=O)O)C3C(C)(C)C)cc2nnc(-c3ccccc3OCOC)cc12.
What is the InChIKey of 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JMWBMDUXIGXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-6-18-11-19(31-14-28(15-31)16-32(26(33)34)25(28)27(2,3)4)12-22-21(18)13-23(30-29-22)20-9-7-8-10-24(20)36-17-35-5/h6-13,25H,1,14-17H2,2-5H3,(H,33,34).
What are the key properties of 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 488.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[5-ethenyl-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 176886152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).