4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide

C28H28N2O6 — CID 175338873

IUPAC4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(OCc3ccc(C(=O)NO)cc3)cc1)CC2
InChIInChI=1S/C28H28N2O6/c1-34-25-15-22-13-14-30(17-23(22)16-26(25)35-2)27(31)12-7-19-5-10-24(11-6-19)36-18-20-3-8-21(9-4-20)28(32)29-33/h3-12,15-16,33H,13-14,17-18H2,1-2H3,(H,29,32)
InChIKeyMFBVMLJXMZYPGC-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.00
Rot. Bonds8

About 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide

4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide (PubChem CID 175338873) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide
PubChem CID175338873
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(OCc3ccc(C(=O)NO)cc3)cc1)CC2
InChIInChI=1S/C28H28N2O6/c1-34-25-15-22-13-14-30(17-23(22)16-26(25)35-2)27(31)12-7-19-5-10-24(11-6-19)36-18-20-3-8-21(9-4-20)28(32)29-33/h3-12,15-16,33H,13-14,17-18H2,1-2H3,(H,29,32)
InChIKeyMFBVMLJXMZYPGC-UHFFFAOYSA-N
XLogP4.00
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]-N-hydroxythiophene-2-carboxamide
CID 175821655
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
(E)-3-(3-chloro-4-methylphenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 26887326
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
CID 19974435
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
3-(5-bromofuran-2-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4896529
(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 26887267
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 49015114
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 76870344

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide (CID 175338873) is 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide is COc1cc2c(cc1OC)CN(C(=O)C=Cc1ccc(OCc3ccc(C(=O)NO)cc3)cc1)CC2.
What is the InChIKey of 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide?
The InChIKey is MFBVMLJXMZYPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-34-25-15-22-13-14-30(17-23(22)16-26(25)35-2)27(31)12-7-19-5-10-24(11-6-19)36-18-20-3-8-21(9-4-20)28(32)29-33/h3-12,15-16,33H,13-14,17-18H2,1-2H3,(H,29,32).
What are the key properties of 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide?
4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide has a molecular weight of 488.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 175338873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).