1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone

C22H29NO — CID 70960062

IUPAC1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone
SMILESCCC1c2ccccc2CCN1C(=O)CC1CCC2CC3CC13C2
InChIInChI=1S/C22H29NO/c1-2-20-19-6-4-3-5-16(19)9-10-23(20)21(24)12-17-8-7-15-11-18-14-22(17,18)13-15/h3-6,15,17-18,20H,2,7-14H2,1H3
InChIKeyKGAANTGKGDAIGC-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.74
Rot. Bonds3

About 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone

1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone (PubChem CID 70960062) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone
PubChem CID70960062
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone
SMILESCCC1c2ccccc2CCN1C(=O)CC1CCC2CC3CC13C2
InChIInChI=1S/C22H29NO/c1-2-20-19-6-4-3-5-16(19)9-10-23(20)21(24)12-17-8-7-15-11-18-14-22(17,18)13-15/h3-6,15,17-18,20H,2,7-14H2,1H3
InChIKeyKGAANTGKGDAIGC-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone with MolForge

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Related Compounds

N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71930116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
3-[2-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018007
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144
3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018005
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(3R)-oxan-3-yl]ethanone
CID 124626452
2-[(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)amino]-1-[1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 70923041
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 82506899

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone?
The IUPAC name of 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone (CID 70960062) is 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone.
What is the SMILES notation for 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone?
The canonical SMILES for 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone is CCC1c2ccccc2CCN1C(=O)CC1CCC2CC3CC13C2.
What is the InChIKey of 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone?
The InChIKey is KGAANTGKGDAIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-2-20-19-6-4-3-5-16(19)9-10-23(20)21(24)12-17-8-7-15-11-18-14-22(17,18)13-15/h3-6,15,17-18,20H,2,7-14H2,1H3.
What are the key properties of 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone?
1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone has a molecular weight of 323.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(8-tricyclo[3.3.1.01,3]nonanyl)ethanone is sourced from PubChem (CID 70960062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).