9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane

C21H26N6O — CID 131905202

IUPAC9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1ncc(CN2CCC3(CC2)CN(c2cnc4ccccc4n2)CCO3)[nH]1
InChIInChI=1S/C21H26N6O/c1-16-22-12-17(24-16)14-26-8-6-21(7-9-26)15-27(10-11-28-21)20-13-23-18-4-2-3-5-19(18)25-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,22,24)
InChIKeyMIHKWJJQKYJILL-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.53
Rot. Bonds3

About 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane

9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 131905202) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID131905202
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCc1ncc(CN2CCC3(CC2)CN(c2cnc4ccccc4n2)CCO3)[nH]1
InChIInChI=1S/C21H26N6O/c1-16-22-12-17(24-16)14-26-8-6-21(7-9-26)15-27(10-11-28-21)20-13-23-18-4-2-3-5-19(18)25-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,22,24)
InChIKeyMIHKWJJQKYJILL-UHFFFAOYSA-N
XLogP2.53
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 131905202) is 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane is Cc1ncc(CN2CCC3(CC2)CN(c2cnc4ccccc4n2)CCO3)[nH]1.
What is the InChIKey of 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is MIHKWJJQKYJILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-16-22-12-17(24-16)14-26-8-6-21(7-9-26)15-27(10-11-28-21)20-13-23-18-4-2-3-5-19(18)25-20/h2-5,12-13H,6-11,14-15H2,1H3,(H,22,24).
What are the key properties of 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane?
9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 378.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methyl-1H-imidazol-5-yl)methyl]-4-quinoxalin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 131905202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).