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

C14H19N3O3 — CID 95804985

IUPAC(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19N3O3/c1-11(18)17-6-5-16(9-13(10-17)14(19)20)8-12-3-2-4-15-7-12/h2-4,7,13H,5-6,8-10H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyUJRYOEPTQRRQHB-CYBMUJFWSA-N
MW277.32 g/mol
LogP0.45
Rot. Bonds3

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

(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid (PubChem CID 95804985) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
PubChem CID95804985
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1
InChIInChI=1S/C14H19N3O3/c1-11(18)17-6-5-16(9-13(10-17)14(19)20)8-12-3-2-4-15-7-12/h2-4,7,13H,5-6,8-10H2,1H3,(H,19,20)/t13-/m1/s1
InChIKeyUJRYOEPTQRRQHB-CYBMUJFWSA-N
XLogP0.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
CID 98229184
1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
CID 124875248
methyl (3S)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 142605380
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
(E)-4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]but-2-enoic acid
CID 60949229
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 72901707
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 51440497
(5S)-7-acetyl-2-ethyl-10-(pyridin-3-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360175
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124

Frequently Asked Questions

What is the IUPAC name of (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid (CID 95804985) is (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid is CC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)O)C1.
What is the InChIKey of (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is UJRYOEPTQRRQHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(18)17-6-5-16(9-13(10-17)14(19)20)8-12-3-2-4-15-7-12/h2-4,7,13H,5-6,8-10H2,1H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid?
(6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-acetyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 95804985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).