2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde

C25H23NO4 — CID 102421500

IUPAC2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(C=O)(c1ccccc1)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C25H23NO4/c1-29-22-15-19-13-14-26(24(28)18-9-5-3-6-10-18)25(17-27,20-11-7-4-8-12-20)21(19)16-23(22)30-2/h3-12,15-17H,13-14H2,1-2H3
InChIKeyVLHONGRJNPBXFE-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.84
Rot. Bonds5

About 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde

2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde (PubChem CID 102421500) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
PubChem CID102421500
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(C=O)(c1ccccc1)N(C(=O)c1ccccc1)CC2
InChIInChI=1S/C25H23NO4/c1-29-22-15-19-13-14-26(24(28)18-9-5-3-6-10-18)25(17-27,20-11-7-4-8-12-20)21(19)16-23(22)30-2/h3-12,15-17H,13-14H2,1-2H3
InChIKeyVLHONGRJNPBXFE-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-1-benzyl-6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline-1-carbonitrile
CID 2752383
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725
(6,7-dimethoxy-4,4-dimethyl-1,3-dihydroisoquinolin-2-yl)-phenylmethanone
CID 110635806
(2S)-2-[(1S)-2-acetyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinolin-1-yl]-2-(3,5-dimethoxyphenoxy)acetic acid
CID 58904502
N-[(1-hydroxy-5,6-dimethoxy-2,3-dihydroinden-1-yl)methyl]benzamide
CID 110294558
(1S)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 736117
2-benzoyl-3-hydroxy-5,6-dimethoxy-3-phenylisoindol-1-one
CID 169084255
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
bis(3-ethyl-7,8-dimethoxy-5-phenoxy-2,4-dihydro-1H-3-benzazepin-5-yl) (Z)-but-2-enedioate
CID 67930192
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde?
The IUPAC name of 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde (CID 102421500) is 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde.
What is the SMILES notation for 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde?
The canonical SMILES for 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde is COc1cc2c(cc1OC)C(C=O)(c1ccccc1)N(C(=O)c1ccccc1)CC2.
What is the InChIKey of 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde?
The InChIKey is VLHONGRJNPBXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-29-22-15-19-13-14-26(24(28)18-9-5-3-6-10-18)25(17-27,20-11-7-4-8-12-20)21(19)16-23(22)30-2/h3-12,15-17H,13-14H2,1-2H3.
What are the key properties of 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde?
2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde has a molecular weight of 401.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6,7-dimethoxy-1-phenyl-3,4-dihydroisoquinoline-1-carbaldehyde is sourced from PubChem (CID 102421500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).