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

C17H23IN2O — CID 11940842

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccccc1I
InChIInChI=1S/C17H23IN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,21)/t13-,14+/m0/s1
InChIKeyBODQLVYEAWEFSG-UONOGXRCSA-N
MW398.29 g/mol
LogP3.74
Rot. Bonds3

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide (PubChem CID 11940842) has the molecular formula C17H23IN2O and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
PubChem CID11940842
Molecular FormulaC17H23IN2O
Molecular Weight398.29 g/mol
Exact Mass398.09
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccccc1I
InChIInChI=1S/C17H23IN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,21)/t13-,14+/m0/s1
InChIKeyBODQLVYEAWEFSG-UONOGXRCSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
CID 11940894
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 11940771
methyl 1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 78920387
2-[4-(aminomethyl)piperidin-1-yl]-N-(2-iodophenyl)acetamide;hydrochloride
CID 119909750
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,4-difluorophenyl)acetamide
CID 11940559
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 11940884
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 11940393
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(2-iodophenyl)acetamide
CID 63597290
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 11940567

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-(2-iodophenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide (CID 11940842) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide is O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccccc1I.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide?
The InChIKey is BODQLVYEAWEFSG-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23IN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h3-4,7-8,13-14H,1-2,5-6,9-12H2,(H,19,21)/t13-,14+/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-(2-iodophenyl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide has a molecular weight of 398.29 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-(2-iodophenyl)acetamide is sourced from PubChem (CID 11940842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).