6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide

C24H30N2O6 — CID 171037564

IUPAC6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)CCCCC(=O)NO)cc1
InChIInChI=1S/C24H30N2O6/c1-30-18-10-8-16(9-11-18)24-19-15-21(32-3)20(31-2)14-17(19)12-13-26(24)23(28)7-5-4-6-22(27)25-29/h8-11,14-15,24,29H,4-7,12-13H2,1-3H3,(H,25,27)
InChIKeyMIOPPWIJXRPPSC-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.25
Rot. Bonds9

About 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide

6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide (PubChem CID 171037564) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide.

Molecular Properties

Compound Name6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide
PubChem CID171037564
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)CCCCC(=O)NO)cc1
InChIInChI=1S/C24H30N2O6/c1-30-18-10-8-16(9-11-18)24-19-15-21(32-3)20(31-2)14-17(19)12-13-26(24)23(28)7-5-4-6-22(27)25-29/h8-11,14-15,24,29H,4-7,12-13H2,1-3H3,(H,25,27)
InChIKeyMIOPPWIJXRPPSC-UHFFFAOYSA-N
XLogP3.25
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide?
The IUPAC name of 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide (CID 171037564) is 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide.
What is the SMILES notation for 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide?
The canonical SMILES for 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide is COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)CCCCC(=O)NO)cc1.
What is the InChIKey of 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide?
The InChIKey is MIOPPWIJXRPPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-30-18-10-8-16(9-11-18)24-19-15-21(32-3)20(31-2)14-17(19)12-13-26(24)23(28)7-5-4-6-22(27)25-29/h8-11,14-15,24,29H,4-7,12-13H2,1-3H3,(H,25,27).
What are the key properties of 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide?
6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide has a molecular weight of 442.51 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-hydroxy-6-oxohexanamide is sourced from PubChem (CID 171037564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).