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

C29H32N2O3 — CID 70814865

IUPAC(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)C1Cc3ccccc3CN1Cc1ccccc1)CC2
InChIInChI=1S/C29H32N2O3/c1-20-25-17-28(34-3)27(33-2)16-23(25)13-14-31(20)29(32)26-15-22-11-7-8-12-24(22)19-30(26)18-21-9-5-4-6-10-21/h4-12,16-17,20,26H,13-15,18-19H2,1-3H3
InChIKeySCJNSMAGVSOOCD-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.78
Rot. Bonds5

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

(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 70814865) 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-1-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-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID70814865
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)C1Cc3ccccc3CN1Cc1ccccc1)CC2
InChIInChI=1S/C29H32N2O3/c1-20-25-17-28(34-3)27(33-2)16-23(25)13-14-31(20)29(32)26-15-22-11-7-8-12-24(22)19-30(26)18-21-9-5-4-6-10-21/h4-12,16-17,20,26H,13-15,18-19H2,1-3H3
InChIKeySCJNSMAGVSOOCD-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-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-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 70814865) is (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-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-1-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-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(C)N(C(=O)C1Cc3ccccc3CN1Cc1ccccc1)CC2.
What is the InChIKey of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is SCJNSMAGVSOOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20-25-17-28(34-3)27(33-2)16-23(25)13-14-31(20)29(32)26-15-22-11-7-8-12-24(22)19-30(26)18-21-9-5-4-6-10-21/h4-12,16-17,20,26H,13-15,18-19H2,1-3H3.
What are the key properties of (2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 456.59 g/mol, XLogP of 4.78, 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-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 70814865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).