2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

C17H30N3O+ — CID 11923825

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H29N3O/c1-13(2)17(3,12-18)19-16(21)11-20-9-8-14-6-4-5-7-15(14)10-20/h13-15H,4-11H2,1-3H3,(H,19,21)/p+1/t14-,15+,17-/m0/s1
InChIKeyPMGULPPCAVNYLO-UXLLHSPISA-O
MW292.45 g/mol
LogP1.14
Rot. Bonds4

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 11923825) has the molecular formula C17H30N3O+ and a molecular weight of 292.45 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID11923825
Molecular FormulaC17H30N3O+
Molecular Weight292.45 g/mol
Exact Mass292.24
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@](C)(C#N)NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H29N3O/c1-13(2)17(3,12-18)19-16(21)11-20-9-8-14-6-4-5-7-15(14)10-20/h13-15H,4-11H2,1-3H3,(H,19,21)/p+1/t14-,15+,17-/m0/s1
InChIKeyPMGULPPCAVNYLO-UXLLHSPISA-O
XLogP1.14
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide (CID 11923825) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@](C)(C#N)NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is PMGULPPCAVNYLO-UXLLHSPISA-O. The full InChI is InChI=1S/C17H29N3O/c1-13(2)17(3,12-18)19-16(21)11-20-9-8-14-6-4-5-7-15(14)10-20/h13-15H,4-11H2,1-3H3,(H,19,21)/p+1/t14-,15+,17-/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 292.45 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 11923825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).