1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one

C18H27N3O3S — CID 131682387

IUPAC1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
SMILESCS(=O)(=O)CCN1C(=O)CCC12CCCN(Cc1ccncc1)CC2
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)14-13-21-17(22)3-7-18(21)6-2-11-20(12-8-18)15-16-4-9-19-10-5-16/h4-5,9-10H,2-3,6-8,11-15H2,1H3
InChIKeyVARMJEBOLNPLMN-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.47
Rot. Bonds5

About 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one

1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one (PubChem CID 131682387) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
PubChem CID131682387
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
SMILESCS(=O)(=O)CCN1C(=O)CCC12CCCN(Cc1ccncc1)CC2
InChIInChI=1S/C18H27N3O3S/c1-25(23,24)14-13-21-17(22)3-7-18(21)6-2-11-20(12-8-18)15-16-4-9-19-10-5-16/h4-5,9-10H,2-3,6-8,11-15H2,1H3
InChIKeyVARMJEBOLNPLMN-UHFFFAOYSA-N
XLogP1.47
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131645106
1-(2-methoxyethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 134078829
(5R)-1-ethyl-9-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 97370894
1-methylsulfonyl-7-(pyridin-4-ylmethyl)-1,7-diazaspiro[3.5]nonane
CID 97412786
9-(2-methylpropyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
CID 134073846
8-(1H-pyrazol-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 155879173
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
8-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97372690
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
9-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681147
1-[(4-fluorophenyl)methyl]-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681081
1-(pyridin-4-ylmethyl)-8-(pyrrolidine-1-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493882

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one (CID 131682387) is 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one is CS(=O)(=O)CCN1C(=O)CCC12CCCN(Cc1ccncc1)CC2.
What is the InChIKey of 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is VARMJEBOLNPLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-25(23,24)14-13-21-17(22)3-7-18(21)6-2-11-20(12-8-18)15-16-4-9-19-10-5-16/h4-5,9-10H,2-3,6-8,11-15H2,1H3.
What are the key properties of 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one?
1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 365.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 131682387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).