1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

C21H28N4O — CID 97493970

IUPAC1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(CN2C(=O)CCC23CCN(Cc2cccn2C)CC3)n1
InChIInChI=1S/C21H28N4O/c1-17-5-3-6-18(22-17)15-25-20(26)8-9-21(25)10-13-24(14-11-21)16-19-7-4-12-23(19)2/h3-7,12H,8-11,13-16H2,1-2H3
InChIKeyWESXGJPDWWRGOQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.89
Rot. Bonds4

About 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one

1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 97493970) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID97493970
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
SMILESCc1cccc(CN2C(=O)CCC23CCN(Cc2cccn2C)CC3)n1
InChIInChI=1S/C21H28N4O/c1-17-5-3-6-18(22-17)15-25-20(26)8-9-21(25)10-13-24(14-11-21)16-19-7-4-12-23(19)2/h3-7,12H,8-11,13-16H2,1-2H3
InChIKeyWESXGJPDWWRGOQ-UHFFFAOYSA-N
XLogP2.89
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one (CID 97493970) is 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one is Cc1cccc(CN2C(=O)CCC23CCN(Cc2cccn2C)CC3)n1.
What is the InChIKey of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is WESXGJPDWWRGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-17-5-3-6-18(22-17)15-25-20(26)8-9-21(25)10-13-24(14-11-21)16-19-7-4-12-23(19)2/h3-7,12H,8-11,13-16H2,1-2H3.
What are the key properties of 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one?
1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 352.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-pyridinyl)methyl]-8-[(1-methylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 97493970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).