1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one

C26H30N4O — CID 53259634

IUPAC1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIInChI=1S/C26H30N4O/c1-19-9-10-20(2)21(16-19)18-30-25(31)8-5-11-26(30)12-14-29(15-13-26)24-17-27-22-6-3-4-7-23(22)28-24/h3-4,6-7,9-10,16-17H,5,8,11-15,18H2,1-2H3
InChIKeyXOEYXHCZYQOOHV-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.80
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one

1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 53259634) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID53259634
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIInChI=1S/C26H30N4O/c1-19-9-10-20(2)21(16-19)18-30-25(31)8-5-11-26(30)12-14-29(15-13-26)24-17-27-22-6-3-4-7-23(22)28-24/h3-4,6-7,9-10,16-17H,5,8,11-15,18H2,1-2H3
InChIKeyXOEYXHCZYQOOHV-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one (CID 53259634) is 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one is Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is XOEYXHCZYQOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-19-9-10-20(2)21(16-19)18-30-25(31)8-5-11-26(30)12-14-29(15-13-26)24-17-27-22-6-3-4-7-23(22)28-24/h3-4,6-7,9-10,16-17H,5,8,11-15,18H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one?
1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 414.55 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-9-quinoxalin-2-yl-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 53259634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).