(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H19N3O3 — CID 129467155

IUPAC(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)ccc1C#N
InChIInChI=1S/C17H19N3O3/c1-10-12(9-18)6-7-13(19-10)16(21)20-14-5-3-2-4-11(14)8-15(20)17(22)23/h6-7,11,14-15H,2-5,8H2,1H3,(H,22,23)/t11-,14-,15-/m0/s1
InChIKeyGMBULFFHTLCWQR-CQDKDKBSSA-N
MW313.36 g/mol
LogP2.12
Rot. Bonds2

About (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 129467155) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID129467155
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1nc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)ccc1C#N
InChIInChI=1S/C17H19N3O3/c1-10-12(9-18)6-7-13(19-10)16(21)20-14-5-3-2-4-11(14)8-15(20)17(22)23/h6-7,11,14-15H,2-5,8H2,1H3,(H,22,23)/t11-,14-,15-/m0/s1
InChIKeyGMBULFFHTLCWQR-CQDKDKBSSA-N
XLogP2.12
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16791558
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
(2S,3aR,7aS)-1-(5-carbamoylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125130237
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169319
(2S,3aS,7aS)-1-(1-cyclopentylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124701207
6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97066130
1-(5-cyano-6-methylpyridine-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117621
(2S,3aS,7aR)-1-(1,5-dimethylpyrrole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124818029
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150428
6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 116636076
(2S,3aR,7aS)-1-(2-methylfuran-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98750400

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 129467155) is (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1nc(C(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)ccc1C#N.
What is the InChIKey of (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GMBULFFHTLCWQR-CQDKDKBSSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-12(9-18)6-7-13(19-10)16(21)20-14-5-3-2-4-11(14)8-15(20)17(22)23/h6-7,11,14-15H,2-5,8H2,1H3,(H,22,23)/t11-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 129467155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).