(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one

C16H23N3O3S — CID 98897491

IUPAC(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCS(=O)(=O)N1CCC[C@]2(CCN(Cc3cccnc3)C2=O)CC1
InChIInChI=1S/C16H23N3O3S/c1-23(21,22)19-9-3-5-16(7-11-19)6-10-18(15(16)20)13-14-4-2-8-17-12-14/h2,4,8,12H,3,5-7,9-11,13H2,1H3/t16-/m0/s1
InChIKeyGTQPXVRLTOVRQO-INIZCTEOSA-N
MW337.44 g/mol
LogP1.25
Rot. Bonds3

About (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one

(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one (PubChem CID 98897491) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
PubChem CID98897491
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESCS(=O)(=O)N1CCC[C@]2(CCN(Cc3cccnc3)C2=O)CC1
InChIInChI=1S/C16H23N3O3S/c1-23(21,22)19-9-3-5-16(7-11-19)6-10-18(15(16)20)13-14-4-2-8-17-12-14/h2,4,8,12H,3,5-7,9-11,13H2,1H3/t16-/m0/s1
InChIKeyGTQPXVRLTOVRQO-INIZCTEOSA-N
XLogP1.25
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131661433
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490119
2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one
CID 131640564
9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131652791
(5S)-9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490225
2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 117003122
(5R)-9-methylsulfonyl-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 97485089
(5S)-2-(pyridin-3-ylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 97490113
9-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131657343
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385128
(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
9-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98897204

Frequently Asked Questions

What is the IUPAC name of (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The IUPAC name of (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one (CID 98897491) is (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one.
What is the SMILES notation for (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The canonical SMILES for (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one is CS(=O)(=O)N1CCC[C@]2(CCN(Cc3cccnc3)C2=O)CC1.
What is the InChIKey of (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The InChIKey is GTQPXVRLTOVRQO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-23(21,22)19-9-3-5-16(7-11-19)6-10-18(15(16)20)13-14-4-2-8-17-12-14/h2,4,8,12H,3,5-7,9-11,13H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one has a molecular weight of 337.44 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one is sourced from PubChem (CID 98897491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).