2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile

C22H22ClN3O — CID 162059560

IUPAC2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@@H]1C[C@]12CC(=O)N(C)C2
InChIInChI=1S/C22H22ClN3O/c1-15-5-3-4-6-17(15)13-26(18-8-7-16(12-24)19(23)9-18)20-10-22(20)11-21(27)25(2)14-22/h3-9,20H,10-11,13-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyYZQLMRGVLQUGEO-IFMALSPDSA-N
MW379.89 g/mol
LogP4.15
Rot. Bonds4

About 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile

2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (PubChem CID 162059560) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
PubChem CID162059560
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@@H]1C[C@]12CC(=O)N(C)C2
InChIInChI=1S/C22H22ClN3O/c1-15-5-3-4-6-17(15)13-26(18-8-7-16(12-24)19(23)9-18)20-10-22(20)11-21(27)25(2)14-22/h3-9,20H,10-11,13-14H2,1-2H3/t20-,22-/m1/s1
InChIKeyYZQLMRGVLQUGEO-IFMALSPDSA-N
XLogP4.15
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile (CID 162059560) is 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@@H]1C[C@]12CC(=O)N(C)C2.
What is the InChIKey of 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is YZQLMRGVLQUGEO-IFMALSPDSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15-5-3-4-6-17(15)13-26(18-8-7-16(12-24)19(23)9-18)20-10-22(20)11-21(27)25(2)14-22/h3-9,20H,10-11,13-14H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 379.89 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2R,3R)-5-methyl-6-oxo-5-azaspiro[2.4]heptan-2-yl]-[(2-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 162059560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).