1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone

C25H33ClN2O — CID 91285357

IUPAC1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
SMILESCNCc1cc2c(cc1Cl)CC(C)(C)N=C2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33ClN2O/c1-24(2)13-18-8-21(26)19(14-27-3)7-20(18)22(28-24)9-23(29)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-8,15-17,27H,4-6,9-14H2,1-3H3
InChIKeyJVLLRIFQJOUYCA-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.36
Rot. Bonds5

About 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone

1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone (PubChem CID 91285357) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
PubChem CID91285357
Molecular FormulaC25H33ClN2O
Molecular Weight413.01 g/mol
Exact Mass412.23
IUPAC Name1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone
SMILESCNCc1cc2c(cc1Cl)CC(C)(C)N=C2CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33ClN2O/c1-24(2)13-18-8-21(26)19(14-27-3)7-20(18)22(28-24)9-23(29)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-8,15-17,27H,4-6,9-14H2,1-3H3
InChIKeyJVLLRIFQJOUYCA-UHFFFAOYSA-N
XLogP5.36
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone (CID 91285357) is 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone is CNCc1cc2c(cc1Cl)CC(C)(C)N=C2CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
The InChIKey is JVLLRIFQJOUYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O/c1-24(2)13-18-8-21(26)19(14-27-3)7-20(18)22(28-24)9-23(29)25-10-15-4-16(11-25)6-17(5-15)12-25/h7-8,15-17,27H,4-6,9-14H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone?
1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone has a molecular weight of 413.01 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-4H-isoquinolin-1-yl]ethanone is sourced from PubChem (CID 91285357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).