[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone

C27H28N2O7 — CID 5057081

IUPAC[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N2O7/c1-4-35-21-9-5-18(6-10-21)27(30)28-14-13-19-15-25(33-2)26(34-3)16-23(19)24(28)17-36-22-11-7-20(8-12-22)29(31)32/h5-12,15-16,24H,4,13-14,17H2,1-3H3
InChIKeyMHEYSPRIMTYPDT-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.83
Rot. Bonds9

About [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone

[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone (PubChem CID 5057081) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
PubChem CID5057081
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H28N2O7/c1-4-35-21-9-5-18(6-10-21)27(30)28-14-13-19-15-25(33-2)26(34-3)16-23(19)24(28)17-36-22-11-7-20(8-12-22)29(31)32/h5-12,15-16,24H,4,13-14,17H2,1-3H3
InChIKeyMHEYSPRIMTYPDT-UHFFFAOYSA-N
XLogP4.83
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 3640760
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5085394
(3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4063331
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 3275213
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 3549910
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
3-chloro-1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948859
[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
CID 4624777
methyl 4-[[6,7-dimethoxy-2-[(4-nitrophenyl)carbamothioyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4050219
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone (CID 5057081) is [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone?
The InChIKey is MHEYSPRIMTYPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-4-35-21-9-5-18(6-10-21)27(30)28-14-13-19-15-25(33-2)26(34-3)16-23(19)24(28)17-36-22-11-7-20(8-12-22)29(31)32/h5-12,15-16,24H,4,13-14,17H2,1-3H3.
What are the key properties of [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone?
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 492.53 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 5057081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).