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

C17H28N3O+ — CID 11923827

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@](C#N)(NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)C1CC1
InChIInChI=1S/C17H27N3O/c1-17(12-18,15-6-7-15)19-16(21)11-20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-11H2,1H3,(H,19,21)/p+1/t13-,14+,17+/m0/s1
InChIKeyISASJYBRELLJMN-JJRVBVJISA-O
MW290.43 g/mol
LogP0.89
Rot. Bonds4

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

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (PubChem CID 11923827) has the molecular formula C17H28N3O+ and a molecular weight of 290.43 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-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
PubChem CID11923827
Molecular FormulaC17H28N3O+
Molecular Weight290.43 g/mol
Exact Mass290.22
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@](C#N)(NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)C1CC1
InChIInChI=1S/C17H27N3O/c1-17(12-18,15-6-7-15)19-16(21)11-20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-11H2,1H3,(H,19,21)/p+1/t13-,14+,17+/m0/s1
InChIKeyISASJYBRELLJMN-JJRVBVJISA-O
XLogP0.89
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (CID 11923827) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]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-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is C[C@](C#N)(NC(=O)C[NH+]1CC[C@@H]2CCCC[C@@H]2C1)C1CC1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The InChIKey is ISASJYBRELLJMN-JJRVBVJISA-O. The full InChI is InChI=1S/C17H27N3O/c1-17(12-18,15-6-7-15)19-16(21)11-20-9-8-13-4-2-3-5-14(13)10-20/h13-15H,2-11H2,1H3,(H,19,21)/p+1/t13-,14+,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-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide has a molecular weight of 290.43 g/mol, XLogP of 0.89, 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-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 11923827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).