2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one

C20H23N3O — CID 118744004

IUPAC2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cccc(CN2CCC3(CCN(c4ccccn4)C3)C2=O)c1
InChIInChI=1S/C20H23N3O/c1-16-5-4-6-17(13-16)14-22-11-8-20(19(22)24)9-12-23(15-20)18-7-2-3-10-21-18/h2-7,10,13H,8-9,11-12,14-15H2,1H3
InChIKeyYKELURIHJGZTSG-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.02
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one

2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 118744004) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID118744004
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
SMILESCc1cccc(CN2CCC3(CCN(c4ccccn4)C3)C2=O)c1
InChIInChI=1S/C20H23N3O/c1-16-5-4-6-17(13-16)14-22-11-8-20(19(22)24)9-12-23(15-20)18-7-2-3-10-21-18/h2-7,10,13H,8-9,11-12,14-15H2,1H3
InChIKeyYKELURIHJGZTSG-UHFFFAOYSA-N
XLogP3.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one (CID 118744004) is 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one is Cc1cccc(CN2CCC3(CCN(c4ccccn4)C3)C2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is YKELURIHJGZTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-16-5-4-6-17(13-16)14-22-11-8-20(19(22)24)9-12-23(15-20)18-7-2-3-10-21-18/h2-7,10,13H,8-9,11-12,14-15H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one?
2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118744004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).