2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone

C24H28N2O2 — CID 90692974

IUPAC2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone
SMILESCC1(C)Cc2ccc(CN3CCOCC3)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C24H28N2O2/c1-24(2)16-20-9-8-18(17-26-10-12-28-13-11-26)14-21(20)22(25-24)15-23(27)19-6-4-3-5-7-19/h3-9,14H,10-13,15-17H2,1-2H3
InChIKeyQMQBSDJHNAMDCQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.92
Rot. Bonds5

About 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone

2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone (PubChem CID 90692974) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone
PubChem CID90692974
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone
SMILESCC1(C)Cc2ccc(CN3CCOCC3)cc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C24H28N2O2/c1-24(2)16-20-9-8-18(17-26-10-12-28-13-11-26)14-21(20)22(25-24)15-23(27)19-6-4-3-5-7-19/h3-9,14H,10-13,15-17H2,1-2H3
InChIKeyQMQBSDJHNAMDCQ-UHFFFAOYSA-N
XLogP3.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91595280
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpropanamide
CID 90769480
N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 108763411
2-[4-[[3-(morpholin-4-ylmethyl)-4-phenylphenyl]methyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 163710009
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 90736376
[(2R)-2-methyl-2,3-dihydroindol-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 93487728
2-[3-(morpholin-4-ylmethyl)phenyl]benzoic acid
CID 39226434
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone (CID 90692974) is 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone is CC1(C)Cc2ccc(CN3CCOCC3)cc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone?
The InChIKey is QMQBSDJHNAMDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-24(2)16-20-9-8-18(17-26-10-12-28-13-11-26)14-21(20)22(25-24)15-23(27)19-6-4-3-5-7-19/h3-9,14H,10-13,15-17H2,1-2H3.
What are the key properties of 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone?
2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone has a molecular weight of 376.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-7-(morpholin-4-ylmethyl)-4H-isoquinolin-1-yl]-1-phenylethanone is sourced from PubChem (CID 90692974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).