2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C25H33N2O3+ — CID 8786586

IUPAC2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)N[C@@H](C)c1ccc3c(c1)CCCC3)CC2
InChIInChI=1S/C25H32N2O3/c1-17(19-9-8-18-6-4-5-7-20(18)12-19)26-25(28)16-27-11-10-21-13-23(29-2)24(30-3)14-22(21)15-27/h8-9,12-14,17H,4-7,10-11,15-16H2,1-3H3,(H,26,28)/p+1/t17-/m0/s1
InChIKeyGKCGPIMUJSQLQX-KRWDZBQOSA-O
MW409.55 g/mol
LogP2.40
Rot. Bonds6

About 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 8786586) has the molecular formula C25H33N2O3+ and a molecular weight of 409.55 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID8786586
Molecular FormulaC25H33N2O3+
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESCOc1cc2c(cc1OC)C[NH+](CC(=O)N[C@@H](C)c1ccc3c(c1)CCCC3)CC2
InChIInChI=1S/C25H32N2O3/c1-17(19-9-8-18-6-4-5-7-20(18)12-19)26-25(28)16-27-11-10-21-13-23(29-2)24(30-3)14-22(21)15-27/h8-9,12-14,17H,4-7,10-11,15-16H2,1-3H3,(H,26,28)/p+1/t17-/m0/s1
InChIKeyGKCGPIMUJSQLQX-KRWDZBQOSA-O
XLogP2.40
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9043003
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 8760578
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-prop-2-ynylacetamide
CID 8786631
2-(3,4-dimethoxyphenyl)ethyl-methyl-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]azanium
CID 8681951
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2,6-dimethoxybenzoate
CID 8872401
3,4-dimethoxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 11838951
(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide
CID 8545150
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897051
1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134658
1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134661

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 8786586) is 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is COc1cc2c(cc1OC)C[NH+](CC(=O)N[C@@H](C)c1ccc3c(c1)CCCC3)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is GKCGPIMUJSQLQX-KRWDZBQOSA-O. The full InChI is InChI=1S/C25H32N2O3/c1-17(19-9-8-18-6-4-5-7-20(18)12-19)26-25(28)16-27-11-10-21-13-23(29-2)24(30-3)14-22(21)15-27/h8-9,12-14,17H,4-7,10-11,15-16H2,1-3H3,(H,26,28)/p+1/t17-/m0/s1.
What are the key properties of 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 409.55 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 8786586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).