tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C22H29ClN4O3 — CID 170548527

IUPACtert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc4c(c(Cl)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C22H29ClN4O3/c1-20(2,3)30-19(28)27-12-22(13-27)6-7-26(11-22)18-14(9-24)17(23)15-10-29-21(4,5)8-16(15)25-18/h6-8,10-13H2,1-5H3
InChIKeyCCQAELRZPGNTHF-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.91
Rot. Bonds1

About tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 170548527) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID170548527
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Nametert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3nc4c(c(Cl)c3C#N)COC(C)(C)C4)C2)C1
InChIInChI=1S/C22H29ClN4O3/c1-20(2,3)30-19(28)27-12-22(13-27)6-7-26(11-22)18-14(9-24)17(23)15-10-29-21(4,5)8-16(15)25-18/h6-8,10-13H2,1-5H3
InChIKeyCCQAELRZPGNTHF-UHFFFAOYSA-N
XLogP3.91
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[4-(2-amino-3-methoxy-6-methylphenyl)-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548560
7,7-dimethyl-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)-4-pyrimidin-5-yl-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 174192010
4-(6-chloro-1H-indol-7-yl)-7,7-dimethyl-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 170925755
tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 150326459
tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 157461912
tert-butyl 7-[3-cyano-4-(5-ethyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037439
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 7-[4-(2-chlorophenyl)-3-cyano-7-(4-methyl-1,3-thiazol-5-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548489
6-(4-acetylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 910170
tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037520
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667
tert-butyl 7-[5-cyano-6-(2-fluoro-5-methoxyphenyl)-12-propan-2-yl-3,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 170548527) is tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc4c(c(Cl)c3C#N)COC(C)(C)C4)C2)C1.
What is the InChIKey of tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is CCQAELRZPGNTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-20(2,3)30-19(28)27-12-22(13-27)6-7-26(11-22)18-14(9-24)17(23)15-10-29-21(4,5)8-16(15)25-18/h6-8,10-13H2,1-5H3.
What are the key properties of tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 170548527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).