tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

C24H29N5O2 — CID 166026496

IUPACtert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(-c2ccc3nnccc3c2)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C
InChIInChI=1S/C24H29N5O2/c1-15-16(2)29(27-21(15)18-6-7-20-17(10-18)8-9-25-26-20)19-11-24(12-19)13-28(14-24)22(30)31-23(3,4)5/h6-10,19H,11-14H2,1-5H3
InChIKeyPDKJRVVBGGFDNY-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166026496) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166026496
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Nametert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(-c2ccc3nnccc3c2)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C
InChIInChI=1S/C24H29N5O2/c1-15-16(2)29(27-21(15)18-6-7-20-17(10-18)8-9-25-26-20)19-11-24(12-19)13-28(14-24)22(30)31-23(3,4)5/h6-10,19H,11-14H2,1-5H3
InChIKeyPDKJRVVBGGFDNY-UHFFFAOYSA-N
XLogP4.68
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 166026496) is tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is Cc1c(-c2ccc3nnccc3c2)nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c1C.
What is the InChIKey of tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is PDKJRVVBGGFDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-15-16(2)29(27-21(15)18-6-7-20-17(10-18)8-9-25-26-20)19-11-24(12-19)13-28(14-24)22(30)31-23(3,4)5/h6-10,19H,11-14H2,1-5H3.
What are the key properties of tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-cinnolin-6-yl-4,5-dimethylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166026496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).