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

C23H35N3O — CID 11932070

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H35N3O/c27-23(18-26-13-10-20-8-4-5-9-21(20)17-26)24-22-11-14-25(15-12-22)16-19-6-2-1-3-7-19/h1-3,6-7,20-22H,4-5,8-18H2,(H,24,27)/t20-,21+/m0/s1
InChIKeyYJIJNEJNURUIOF-LEWJYISDSA-N
MW369.55 g/mol
LogP3.28
Rot. Bonds5

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

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide (PubChem CID 11932070) has the molecular formula C23H35N3O and a molecular weight of 369.55 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
PubChem CID11932070
Molecular FormulaC23H35N3O
Molecular Weight369.55 g/mol
Exact Mass369.28
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
SMILESO=C(CN1CC[C@@H]2CCCC[C@@H]2C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H35N3O/c27-23(18-26-13-10-20-8-4-5-9-21(20)17-26)24-22-11-14-25(15-12-22)16-19-6-2-1-3-7-19/h1-3,6-7,20-22H,4-5,8-18H2,(H,24,27)/t20-,21+/m0/s1
InChIKeyYJIJNEJNURUIOF-LEWJYISDSA-N
XLogP3.28
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 45281619
N-(1-benzylpiperidin-4-yl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8542398
N-cyclopropyl-2-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]acetamide
CID 56893950
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098
2-(3-anilinopyrrolidin-1-yl)-N-cyclooctylacetamide
CID 102555895
N-(1-benzylpiperidin-4-yl)-2-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]acetamide
CID 134804091
N-[1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]piperidin-4-yl]-2-phenylacetamide
CID 7411819
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
N-(1-benzylpiperidin-4-yl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108521147
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529

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-(1-benzylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide (CID 11932070) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-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-(1-benzylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide is O=C(CN1CC[C@@H]2CCCC[C@@H]2C1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide?
The InChIKey is YJIJNEJNURUIOF-LEWJYISDSA-N. The full InChI is InChI=1S/C23H35N3O/c27-23(18-26-13-10-20-8-4-5-9-21(20)17-26)24-22-11-14-25(15-12-22)16-19-6-2-1-3-7-19/h1-3,6-7,20-22H,4-5,8-18H2,(H,24,27)/t20-,21+/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-(1-benzylpiperidin-4-yl)acetamide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide has a molecular weight of 369.55 g/mol, XLogP of 3.28, 5 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-(1-benzylpiperidin-4-yl)acetamide is sourced from PubChem (CID 11932070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).