[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

C21H26N2O3 — CID 110357541

IUPAC[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cc2c(cc1OC)C(CC(C)C)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H26N2O3/c1-14(2)11-18-17-13-20(26-4)19(25-3)12-16(17)7-10-23(18)21(24)15-5-8-22-9-6-15/h5-6,8-9,12-14,18H,7,10-11H2,1-4H3
InChIKeyWCRVBRRAAOUTJG-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.88
Rot. Bonds5

About [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (PubChem CID 110357541) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
PubChem CID110357541
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cc2c(cc1OC)C(CC(C)C)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C21H26N2O3/c1-14(2)11-18-17-13-20(26-4)19(25-3)12-16(17)7-10-23(18)21(24)15-5-8-22-9-6-15/h5-6,8-9,12-14,18H,7,10-11H2,1-4H3
InChIKeyWCRVBRRAAOUTJG-UHFFFAOYSA-N
XLogP3.88
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
CID 75153778
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
2-[2-(5-fluoropyridine-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538436
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
(3,5-dimethoxyphenyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948826
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23990087

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (CID 110357541) is [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is COc1cc2c(cc1OC)C(CC(C)C)N(C(=O)c1ccncc1)CC2.
What is the InChIKey of [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The InChIKey is WCRVBRRAAOUTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)11-18-17-13-20(26-4)19(25-3)12-16(17)7-10-23(18)21(24)15-5-8-22-9-6-15/h5-6,8-9,12-14,18H,7,10-11H2,1-4H3.
What are the key properties of [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone has a molecular weight of 354.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 110357541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).