1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol

C18H20N2O5 — CID 23806168

IUPAC1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)C(C1CC1)N(Cc1ccc([N+](=O)[O-])o1)CC2
InChIInChI=1S/C18H20N2O5/c1-24-16-8-12-6-7-19(10-13-4-5-17(25-13)20(22)23)18(11-2-3-11)14(12)9-15(16)21/h4-5,8-9,11,18,21H,2-3,6-7,10H2,1H3
InChIKeyVYYYURUQUBGQFV-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.41
Rot. Bonds5

About 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol

1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 23806168) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID23806168
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)C(C1CC1)N(Cc1ccc([N+](=O)[O-])o1)CC2
InChIInChI=1S/C18H20N2O5/c1-24-16-8-12-6-7-19(10-13-4-5-17(25-13)20(22)23)18(11-2-3-11)14(12)9-15(16)21/h4-5,8-9,11,18,21H,2-3,6-7,10H2,1H3
InChIKeyVYYYURUQUBGQFV-UHFFFAOYSA-N
XLogP3.41
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 23806167
7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23757326
(1R)-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 100956100
(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
CID 101436281
(3Z)-3-dimethoxyphosphorylimino-7-methoxy-2-[(5-nitrofuran-2-yl)methyl]-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydroisoquinolin-6-ol
CID 23872224
ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62028737
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
tert-butyl (2R)-1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 115537650
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163032541
1-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
(3Z)-3-dimethoxyphosphorylimino-1-ethenyl-2-[(5-nitrofuran-2-yl)methyl]-1,4-dihydroisoquinolin-7-ol
CID 23928210

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol (CID 23806168) is 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol is COc1cc2c(cc1O)C(C1CC1)N(Cc1ccc([N+](=O)[O-])o1)CC2.
What is the InChIKey of 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is VYYYURUQUBGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-24-16-8-12-6-7-19(10-13-4-5-17(25-13)20(22)23)18(11-2-3-11)14(12)9-15(16)21/h4-5,8-9,11,18,21H,2-3,6-7,10H2,1H3.
What are the key properties of 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol?
1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 344.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 23806168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).