2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile

C21H21N5O — CID 121278651

IUPAC2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2C(=O)N1c1cncc(N2CC3(CNC3)C2)c1
InChIInChI=1S/C21H21N5O/c1-20(2)18-5-14(7-22)3-4-17(18)19(27)26(20)16-6-15(8-23-9-16)25-12-21(13-25)10-24-11-21/h3-6,8-9,24H,10-13H2,1-2H3
InChIKeyHRPPMJMVSXZGTB-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.26
Rot. Bonds2

About 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile

2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile (PubChem CID 121278651) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile
PubChem CID121278651
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2C(=O)N1c1cncc(N2CC3(CNC3)C2)c1
InChIInChI=1S/C21H21N5O/c1-20(2)18-5-14(7-22)3-4-17(18)19(27)26(20)16-6-15(8-23-9-16)25-12-21(13-25)10-24-11-21/h3-6,8-9,24H,10-13H2,1-2H3
InChIKeyHRPPMJMVSXZGTB-UHFFFAOYSA-N
XLogP2.26
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[5-(6-chloro-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carbonyl]pyridine-3-carbonitrile
CID 121270105
[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate
CID 153320958
2-[5-(azetidin-3-yloxy)-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 163939597
5-chloro-3,3-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]isoindol-1-one
CID 123856682
2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86343477
5-chloro-2-[5-(1-cyclopropylsulfonylpyrrolidin-3-yl)-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 158084977
5-chloro-3,3-dimethyl-2-[5-[methyl-(1-propylsulfonylazetidin-3-yl)amino]-3-pyridinyl]isoindol-1-one
CID 86342703
3,3-dimethyl-2-oxo-1H-indole-5-carbonitrile
CID 82490767
5-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704
2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one
CID 166944653
5-chloro-3,3-dimethyl-2-[3-[4-(3-methylimidazole-4-carbonyl)piperazin-1-yl]phenyl]isoindol-1-one
CID 155297861
5-chloro-2-[5-[[1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]-methylamino]-3-pyridinyl]-3,3-dimethylisoindol-1-one
CID 163942618

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile?
The IUPAC name of 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile (CID 121278651) is 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile.
What is the SMILES notation for 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile?
The canonical SMILES for 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile is CC1(C)c2cc(C#N)ccc2C(=O)N1c1cncc(N2CC3(CNC3)C2)c1.
What is the InChIKey of 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile?
The InChIKey is HRPPMJMVSXZGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-20(2)18-5-14(7-22)3-4-17(18)19(27)26(20)16-6-15(8-23-9-16)25-12-21(13-25)10-24-11-21/h3-6,8-9,24H,10-13H2,1-2H3.
What are the key properties of 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile?
2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile is sourced from PubChem (CID 121278651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).