N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide

C27H32ClN3O5 — CID 172614086

IUPACN-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)c1cc2c(cc1OCCN(C)C)CCN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2
InChIInChI=1S/C27H32ClN3O5/c1-7-8-24(33)30(5)20-13-19-16-31(10-9-18(19)14-22(20)36-12-11-29(3)4)27(34)25-17(2)26(28)23(35-6)15-21(25)32/h13-15,32H,9-12,16H2,1-6H3
InChIKeyOTJSNMXXJCPPHN-UHFFFAOYSA-N
MW514.02 g/mol
LogP3.49
Rot. Bonds7

About N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide

N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide (PubChem CID 172614086) has the molecular formula C27H32ClN3O5 and a molecular weight of 514.02 g/mol. Its IUPAC name is N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide.

Molecular Properties

Compound NameN-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide
PubChem CID172614086
Molecular FormulaC27H32ClN3O5
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC NameN-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)c1cc2c(cc1OCCN(C)C)CCN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2
InChIInChI=1S/C27H32ClN3O5/c1-7-8-24(33)30(5)20-13-19-16-31(10-9-18(19)14-22(20)36-12-11-29(3)4)27(34)25-17(2)26(28)23(35-6)15-21(25)32/h13-15,32H,9-12,16H2,1-6H3
InChIKeyOTJSNMXXJCPPHN-UHFFFAOYSA-N
XLogP3.49
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.02
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 84544905
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylprop-2-enamide
CID 172614098
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]methanone
CID 109167827
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
(2-chloro-4-fluorophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38209263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
[3-(2,4-dihydroxyphenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143936861
[5-[butyl(methyl)amino]pyrazin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109287203
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?
The IUPAC name of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide (CID 172614086) is N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide.
What is the SMILES notation for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?
The canonical SMILES for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)c1cc2c(cc1OCCN(C)C)CCN(C(=O)c1c(O)cc(OC)c(Cl)c1C)C2.
What is the InChIKey of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?
The InChIKey is OTJSNMXXJCPPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5/c1-7-8-24(33)30(5)20-13-19-16-31(10-9-18(19)14-22(20)36-12-11-29(3)4)27(34)25-17(2)26(28)23(35-6)15-21(25)32/h13-15,32H,9-12,16H2,1-6H3.
What are the key properties of N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide?
N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide has a molecular weight of 514.02 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-6-hydroxy-4-methoxy-2-methylbenzoyl)-6-[2-(dimethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-7-yl]-N-methylbut-2-ynamide is sourced from PubChem (CID 172614086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).