2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile

C32H28N2O3 — CID 2752383

IUPAC2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OCc1ccccc1)C(C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C32H28N2O3/c1-36-29-19-27-17-18-34(31(35)26-15-9-4-10-16-26)32(23-33,21-24-11-5-2-6-12-24)28(27)20-30(29)37-22-25-13-7-3-8-14-25/h2-16,19-20H,17-18,21-22H2,1H3
InChIKeyUBRHPEVNWWNXQC-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.93
Rot. Bonds7

About 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile

2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile (PubChem CID 2752383) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
PubChem CID2752383
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
SMILESCOc1cc2c(cc1OCc1ccccc1)C(C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C32H28N2O3/c1-36-29-19-27-17-18-34(31(35)26-15-9-4-10-16-26)32(23-33,21-24-11-5-2-6-12-24)28(27)20-30(29)37-22-25-13-7-3-8-14-25/h2-16,19-20H,17-18,21-22H2,1H3
InChIKeyUBRHPEVNWWNXQC-UHFFFAOYSA-N
XLogP5.93
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile with MolForge

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Related Compounds

2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
CID 102421500
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
1-benzyl-2-(4-tert-butyl-3-methoxybenzoyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 11213262
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
4,7-dimethoxy-6-phenylmethoxynaphthalene-2-carboxylic acid
CID 73013799
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)piperidin-4-one
CID 163738613
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile?
The IUPAC name of 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile (CID 2752383) is 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile.
What is the SMILES notation for 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile?
The canonical SMILES for 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile is COc1cc2c(cc1OCc1ccccc1)C(C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)CC2.
What is the InChIKey of 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile?
The InChIKey is UBRHPEVNWWNXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c1-36-29-19-27-17-18-34(31(35)26-15-9-4-10-16-26)32(23-33,21-24-11-5-2-6-12-24)28(27)20-30(29)37-22-25-13-7-3-8-14-25/h2-16,19-20H,17-18,21-22H2,1H3.
What are the key properties of 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile?
2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile has a molecular weight of 488.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile is sourced from PubChem (CID 2752383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).