[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate

C20H19N5O3 — CID 153320958

IUPAC[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate
SMILESCC1(C)c2cc(C#N)ccc2C(=O)N1c1cncc(NOC(=O)N2CCC2)c1
InChIInChI=1S/C20H19N5O3/c1-20(2)17-8-13(10-21)4-5-16(17)18(26)25(20)15-9-14(11-22-12-15)23-28-19(27)24-6-3-7-24/h4-5,8-9,11-12,23H,3,6-7H2,1-2H3
InChIKeyXGJIGTPQFUSXNS-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.02
Rot. Bonds3

About [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate

[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate (PubChem CID 153320958) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate.

Molecular Properties

Compound Name[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate
PubChem CID153320958
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate
SMILESCC1(C)c2cc(C#N)ccc2C(=O)N1c1cncc(NOC(=O)N2CCC2)c1
InChIInChI=1S/C20H19N5O3/c1-20(2)17-8-13(10-21)4-5-16(17)18(26)25(20)15-9-14(11-22-12-15)23-28-19(27)24-6-3-7-24/h4-5,8-9,11-12,23H,3,6-7H2,1-2H3
InChIKeyXGJIGTPQFUSXNS-UHFFFAOYSA-N
XLogP3.02
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-3,3-dimethyl-1-oxoisoindole-5-carbonitrile
CID 121278651
2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
CID 86343477
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-chloro-3,3-dimethyl-2-[5-[[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]amino]-3-pyridinyl]isoindol-1-one
CID 86294704
5-chloro-3,3-dimethyl-2-(5-pyrrolidin-3-yloxy-3-pyridinyl)isoindol-1-one
CID 86686009
5-chloro-3,3-dimethyl-2-[5-[4-(2-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]-3-pyridinyl]isoindol-1-one
CID 130245574
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-(6-cyano-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371391
N-(5-cyano-2-pyridinyl)azocane-1-carboxamide
CID 126839121
4-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109241313
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
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 [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate?
The IUPAC name of [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate (CID 153320958) is [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate.
What is the SMILES notation for [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate?
The canonical SMILES for [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate is CC1(C)c2cc(C#N)ccc2C(=O)N1c1cncc(NOC(=O)N2CCC2)c1.
What is the InChIKey of [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate?
The InChIKey is XGJIGTPQFUSXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-20(2)17-8-13(10-21)4-5-16(17)18(26)25(20)15-9-14(11-22-12-15)23-28-19(27)24-6-3-7-24/h4-5,8-9,11-12,23H,3,6-7H2,1-2H3.
What are the key properties of [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate?
[[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-cyano-1,1-dimethyl-3-oxoisoindol-2-yl)-3-pyridinyl]amino] azetidine-1-carboxylate is sourced from PubChem (CID 153320958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).