1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione

C22H25NO3 — CID 110354349

IUPAC1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCC(=O)c1ccccc1)C2C
InChIInChI=1S/C22H25NO3/c1-16-20-12-11-19(26-2)15-18(20)13-14-23(16)22(25)10-6-9-21(24)17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3
InChIKeyHZVZZNJBSYSJPQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.19
Rot. Bonds6

About 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione

1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione (PubChem CID 110354349) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
PubChem CID110354349
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCC(=O)c1ccccc1)C2C
InChIInChI=1S/C22H25NO3/c1-16-20-12-11-19(26-2)15-18(20)13-14-23(16)22(25)10-6-9-21(24)17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3
InChIKeyHZVZZNJBSYSJPQ-UHFFFAOYSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione with MolForge

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Related Compounds

(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
(2-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314259
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
1-benzyl-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 110633715
(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
CID 110314226
5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-phenylpyrrolidin-2-one
CID 110633714
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396311

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
The IUPAC name of 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione (CID 110354349) is 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione.
What is the SMILES notation for 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
The canonical SMILES for 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione is COc1ccc2c(c1)CCN(C(=O)CCCC(=O)c1ccccc1)C2C.
What is the InChIKey of 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
The InChIKey is HZVZZNJBSYSJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-16-20-12-11-19(26-2)15-18(20)13-14-23(16)22(25)10-6-9-21(24)17-7-4-3-5-8-17/h3-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-2H3.
What are the key properties of 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione?
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione has a molecular weight of 351.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-phenylpentane-1,5-dione is sourced from PubChem (CID 110354349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).