(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C16H20N4O2 — CID 135091638

IUPAC(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3cccc(C#N)n3)C[C@@H]12
InChIInChI=1S/C16H20N4O2/c1-19-8-3-6-16(15(21)22)7-9-20(11-13(16)19)14-5-2-4-12(10-17)18-14/h2,4-5,13H,3,6-9,11H2,1H3,(H,21,22)/t13-,16+/m1/s1
InChIKeySCSVDQRHPCPWAL-CJNGLKHVSA-N
MW300.36 g/mol
LogP1.33
Rot. Bonds2

About (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135091638) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135091638
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3cccc(C#N)n3)C[C@@H]12
InChIInChI=1S/C16H20N4O2/c1-19-8-3-6-16(15(21)22)7-9-20(11-13(16)19)14-5-2-4-12(10-17)18-14/h2,4-5,13H,3,6-9,11H2,1H3,(H,21,22)/t13-,16+/m1/s1
InChIKeySCSVDQRHPCPWAL-CJNGLKHVSA-N
XLogP1.33
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135089759
(4aS,8aS)-7-(5-chloro-6-methyl-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112931
(4aS,8aS)-7-(6-cyclopropylpyrimidin-4-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115160
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098399
(4aS,8aS)-1-methyl-7-[5-(piperidine-1-carbonyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112295
(4aS,8aS)-7-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135117249
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 81198880
6-(3,4-dimethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64595716
6-[(5R)-7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 97155364
methyl 4-(6-cyano-2-pyridinyl)morpholine-2-carboxylate
CID 78995503
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135091638) is (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(c3cccc(C#N)n3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is SCSVDQRHPCPWAL-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-19-8-3-6-16(15(21)22)7-9-20(11-13(16)19)14-5-2-4-12(10-17)18-14/h2,4-5,13H,3,6-9,11H2,1H3,(H,21,22)/t13-,16+/m1/s1.
What are the key properties of (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135091638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).