1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one

C22H28N4O2 — CID 57407186

IUPAC1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccc(C)c(CN2C(=O)COCC23CCN(c2cncc(C)n2)CC3)c1
InChIInChI=1S/C22H28N4O2/c1-16-4-5-17(2)19(10-16)13-26-21(27)14-28-15-22(26)6-8-25(9-7-22)20-12-23-11-18(3)24-20/h4-5,10-12H,6-9,13-15H2,1-3H3
InChIKeyCSACUDHQSOCLNU-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.80
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one

1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one (PubChem CID 57407186) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one
PubChem CID57407186
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one
SMILESCc1ccc(C)c(CN2C(=O)COCC23CCN(c2cncc(C)n2)CC3)c1
InChIInChI=1S/C22H28N4O2/c1-16-4-5-17(2)19(10-16)13-26-21(27)14-28-15-22(26)6-8-25(9-7-22)20-12-23-11-18(3)24-20/h4-5,10-12H,6-9,13-15H2,1-3H3
InChIKeyCSACUDHQSOCLNU-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one (CID 57407186) is 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one is Cc1ccc(C)c(CN2C(=O)COCC23CCN(c2cncc(C)n2)CC3)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is CSACUDHQSOCLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-4-5-17(2)19(10-16)13-26-21(27)14-28-15-22(26)6-8-25(9-7-22)20-12-23-11-18(3)24-20/h4-5,10-12H,6-9,13-15H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one?
1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 380.49 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-9-(6-methylpyrazin-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 57407186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).