2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

C17H29N3O — CID 11923824

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CN1CC[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)/t14-,15+,17+/m0/s1
InChIKeyPMGULPPCAVNYLO-ZMSDIMECSA-N
MW291.44 g/mol
LogP2.55
Rot. Bonds4

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 11923824) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID11923824
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CN1CC[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)/t14-,15+,17+/m0/s1
InChIKeyPMGULPPCAVNYLO-ZMSDIMECSA-N
XLogP2.55
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (CID 11923824) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is PMGULPPCAVNYLO-ZMSDIMECSA-N. 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)/t14-,15+,17+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 291.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 11923824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).