1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone

C22H32N2O — CID 69212015

IUPAC1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNc1cc2c(cc1C)CC(C)(C)NC2=CC(=O)C1CCCCCC1
InChIInChI=1S/C22H32N2O/c1-15-11-17-14-22(2,3)24-20(18(17)12-19(15)23-4)13-21(25)16-9-7-5-6-8-10-16/h11-13,16,23-24H,5-10,14H2,1-4H3
InChIKeyDANIEKAWMHZNAN-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.84
Rot. Bonds3

About 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone

1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 69212015) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID69212015
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNc1cc2c(cc1C)CC(C)(C)NC2=CC(=O)C1CCCCCC1
InChIInChI=1S/C22H32N2O/c1-15-11-17-14-22(2,3)24-20(18(17)12-19(15)23-4)13-21(25)16-9-7-5-6-8-10-16/h11-13,16,23-24H,5-10,14H2,1-4H3
InChIKeyDANIEKAWMHZNAN-UHFFFAOYSA-N
XLogP4.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethyl-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 56679927
1,3,4,10-Tetrahydro-6,8-dimethyl-9(2H)-acridinone
CID 56683285
1H-1-Benzazepine, 2,5-dihydro-7,8-dimethyl-2,5-dioxo-4-(piperidinomethyl)-
CID 50430
1-Isopropyl-4-methyl-acridone
CID 616859
6-(2-Aminoethyl)-1-(3-fluoropropyl)-2,3,4,9-tetrahydrobenzo[g]quinolin-8-one
CID 143841040
1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone
CID 166982733
1-(2,2,4,7-Tetramethyl-1,2,3,4-tetrahydroquinolin-6-yl)ethanone
CID 118986554
1-(2,2,4,6-Tetramethyl-1,2,3,4-tetrahydroquinolin-7-yl)ethanone
CID 122714314
(2E)-3-(dimethylamino)-1-(2,2,4,6-tetramethyl-1,2,3,4-tetrahydroquinolin-7-yl)prop-2-en-1-one
CID 122714315
3-(Dimethylamino)-1-(2,2,4,6-tetramethyl-1,2,3,4-tetrahydroquinolin-7-yl)prop-2-en-1-one
CID 133064609
3-(diethylaminomethyl)-2-methyl-6,7,8,9-tetrahydro-1H-benzo[g]quinolin-4-one
CID 339542
3-[(Diethylamino)methyl]-2,5,7-trimethylquinolin-4-ol
CID 1178671

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 69212015) is 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNc1cc2c(cc1C)CC(C)(C)NC2=CC(=O)C1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is DANIEKAWMHZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-15-11-17-14-22(2,3)24-20(18(17)12-19(15)23-4)13-21(25)16-9-7-5-6-8-10-16/h11-13,16,23-24H,5-10,14H2,1-4H3.
What are the key properties of 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 340.51 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 69212015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).