(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C29H32N2O3 — CID 70814980

IUPAC(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1Cc3ccccc3CN1Cc1ccccc1)C(C)C2
InChIInChI=1S/C29H32N2O3/c1-20-13-24-15-27(33-2)28(34-3)16-25(24)19-31(20)29(32)26-14-22-11-7-8-12-23(22)18-30(26)17-21-9-5-4-6-10-21/h4-12,15-16,20,26H,13-14,17-19H2,1-3H3
InChIKeyOUIJPTJRQMIAQT-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.60
Rot. Bonds5

About (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 70814980) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID70814980
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1Cc3ccccc3CN1Cc1ccccc1)C(C)C2
InChIInChI=1S/C29H32N2O3/c1-20-13-24-15-27(33-2)28(34-3)16-25(24)19-31(20)29(32)26-14-22-11-7-8-12-23(22)18-30(26)17-21-9-5-4-6-10-21/h4-12,15-16,20,26H,13-14,17-19H2,1-3H3
InChIKeyOUIJPTJRQMIAQT-UHFFFAOYSA-N
XLogP4.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814889
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865
2-benzyl-7-methoxy-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 70688134
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814852
2-(3,4-dimethoxyphenyl)-1-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750150
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814863
[(3S)-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 52950458
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1H-indol-6-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 70814864
(3R)-N'-acetyl-2-benzyl-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 94372692
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone;hydrochloride
CID 70814930

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 70814980) is (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)C1Cc3ccccc3CN1Cc1ccccc1)C(C)C2.
What is the InChIKey of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is OUIJPTJRQMIAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20-13-24-15-27(33-2)28(34-3)16-25(24)19-31(20)29(32)26-14-22-11-7-8-12-23(22)18-30(26)17-21-9-5-4-6-10-21/h4-12,15-16,20,26H,13-14,17-19H2,1-3H3.
What are the key properties of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 456.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 70814980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).