(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

C13H19N3O4S — CID 98229184

IUPAC(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1
InChIInChI=1S/C13H19N3O4S/c1-21(19,20)16-6-5-15(9-12(10-16)13(17)18)8-11-3-2-4-14-7-11/h2-4,7,12H,5-6,8-10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeySBHSKKJOZNMAGK-GFCCVEGCSA-N
MW313.38 g/mol
LogP-0.14
Rot. Bonds4

About (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid (PubChem CID 98229184) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
PubChem CID98229184
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1
InChIInChI=1S/C13H19N3O4S/c1-21(19,20)16-6-5-15(9-12(10-16)13(17)18)8-11-3-2-4-14-7-11/h2-4,7,12H,5-6,8-10H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeySBHSKKJOZNMAGK-GFCCVEGCSA-N
XLogP-0.14
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 95804985
(6S)-1-benzyl-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 125022147
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
4-[(4-methylsulfonylpiperazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43921877
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071167
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
3-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine
CID 110269303
N,N-dimethyl-1-methylsulfonyl-4-(pyrazin-2-ylmethyl)-1,4-diazepane-6-carboxamide
CID 110107538
(6S)-N-methyl-1-[(2-methylpyrimidin-5-yl)methyl]-4-methylsulfonyl-1,4-diazepane-6-carboxamide
CID 124942328
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497

Frequently Asked Questions

What is the IUPAC name of (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid (CID 98229184) is (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid is CS(=O)(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1.
What is the InChIKey of (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is SBHSKKJOZNMAGK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-21(19,20)16-6-5-15(9-12(10-16)13(17)18)8-11-3-2-4-14-7-11/h2-4,7,12H,5-6,8-10H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 98229184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).