N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide

C19H22N2O6S — CID 76644382

IUPACN-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)CC(C=Cc1ccco1)N(O)C=O)CC2
InChIInChI=1S/C19H22N2O6S/c1-26-19-6-4-15-8-9-20(12-16(15)11-19)28(24,25)13-17(21(23)14-22)5-7-18-3-2-10-27-18/h2-7,10-11,14,17,23H,8-9,12-13H2,1H3
InChIKeyGVGVRNWCNWWLSQ-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.91
Rot. Bonds8

About N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide

N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide (PubChem CID 76644382) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide
PubChem CID76644382
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC NameN-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide
SMILESCOc1ccc2c(c1)CN(S(=O)(=O)CC(C=Cc1ccco1)N(O)C=O)CC2
InChIInChI=1S/C19H22N2O6S/c1-26-19-6-4-15-8-9-20(12-16(15)11-19)28(24,25)13-17(21(23)14-22)5-7-18-3-2-10-27-18/h2-7,10-11,14,17,23H,8-9,12-13H2,1H3
InChIKeyGVGVRNWCNWWLSQ-UHFFFAOYSA-N
XLogP1.91
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide (CID 76644382) is N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide is COc1ccc2c(c1)CN(S(=O)(=O)CC(C=Cc1ccco1)N(O)C=O)CC2.
What is the InChIKey of N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide?
The InChIKey is GVGVRNWCNWWLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-26-19-6-4-15-8-9-20(12-16(15)11-19)28(24,25)13-17(21(23)14-22)5-7-18-3-2-10-27-18/h2-7,10-11,14,17,23H,8-9,12-13H2,1H3.
What are the key properties of N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide?
N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide has a molecular weight of 406.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)-1-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]but-3-en-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 76644382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).