2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

C23H25ClN4O2 — CID 86343477

IUPAC2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CC2(CC(Nc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)C1
InChIInChI=1S/C23H25ClN4O2/c1-14(29)27-12-23(13-27)8-17(9-23)26-16-7-18(11-25-10-16)28-21(30)19-5-4-15(24)6-20(19)22(28,2)3/h4-7,10-11,17,26H,8-9,12-13H2,1-3H3
InChIKeyWJSWPNQEJDWGQU-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.05
Rot. Bonds3

About 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one

2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (PubChem CID 86343477) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
PubChem CID86343477
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one
SMILESCC(=O)N1CC2(CC(Nc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)C1
InChIInChI=1S/C23H25ClN4O2/c1-14(29)27-12-23(13-27)8-17(9-23)26-16-7-18(11-25-10-16)28-21(30)19-5-4-15(24)6-20(19)22(28,2)3/h4-7,10-11,17,26H,8-9,12-13H2,1-3H3
InChIKeyWJSWPNQEJDWGQU-UHFFFAOYSA-N
XLogP4.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one (CID 86343477) is 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is CC(=O)N1CC2(CC(Nc3cncc(N4C(=O)c5ccc(Cl)cc5C4(C)C)c3)C2)C1.
What is the InChIKey of 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
The InChIKey is WJSWPNQEJDWGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-14(29)27-12-23(13-27)8-17(9-23)26-16-7-18(11-25-10-16)28-21(30)19-5-4-15(24)6-20(19)22(28,2)3/h4-7,10-11,17,26H,8-9,12-13H2,1-3H3.
What are the key properties of 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one?
2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one has a molecular weight of 424.93 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]-3-pyridinyl]-5-chloro-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 86343477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).