(1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

C15H21N3O3S — CID 56704836

IUPAC(1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C15H21N3O3S/c1-17-11-14-3-2-13(10-15(17)19)18(14)22(20,21)9-6-12-4-7-16-8-5-12/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyAUHTYXOVPKWDGU-KGLIPLIRSA-N
MW323.42 g/mol
LogP0.65
Rot. Bonds4

About (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 56704836) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID56704836
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C15H21N3O3S/c1-17-11-14-3-2-13(10-15(17)19)18(14)22(20,21)9-6-12-4-7-16-8-5-12/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyAUHTYXOVPKWDGU-KGLIPLIRSA-N
XLogP0.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 56704836) is (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is CN1C[C@@H]2CC[C@H](CC1=O)N2S(=O)(=O)CCc1ccncc1.
What is the InChIKey of (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is AUHTYXOVPKWDGU-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-17-11-14-3-2-13(10-15(17)19)18(14)22(20,21)9-6-12-4-7-16-8-5-12/h4-5,7-8,13-14H,2-3,6,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 323.42 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-9-(2-pyridin-4-ylethylsulfonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 56704836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).