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

C28H25NO3 — CID 175966427

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3cc(-c4ccccc4)ccc3c1)CC2
InChIInChI=1S/C28H25NO3/c1-31-26-16-23-12-13-29(18-25(23)17-27(26)32-2)28(30)24-11-10-21-14-20(8-9-22(21)15-24)19-6-4-3-5-7-19/h3-11,14-17H,12-13,18H2,1-2H3
InChIKeySTBKFZWJTWRELM-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.72
Rot. Bonds4

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone (PubChem CID 175966427) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
PubChem CID175966427
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3cc(-c4ccccc4)ccc3c1)CC2
InChIInChI=1S/C28H25NO3/c1-31-26-16-23-12-13-29(18-25(23)17-27(26)32-2)28(30)24-11-10-21-14-20(8-9-22(21)15-24)19-6-4-3-5-7-19/h3-11,14-17H,12-13,18H2,1-2H3
InChIKeySTBKFZWJTWRELM-UHFFFAOYSA-N
XLogP5.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-phenoxy-4-pyridinyl)methanone
CID 56829222
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylpyridazin-3-yl)methanone
CID 113200585

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone (CID 175966427) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc3cc(-c4ccccc4)ccc3c1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone?
The InChIKey is STBKFZWJTWRELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-31-26-16-23-12-13-29(18-25(23)17-27(26)32-2)28(30)24-11-10-21-14-20(8-9-22(21)15-24)19-6-4-3-5-7-19/h3-11,14-17H,12-13,18H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone has a molecular weight of 423.51 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone is sourced from PubChem (CID 175966427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).