2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C15H18N2O5 — CID 121321100

IUPAC2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOc1ccc2c(c1)CCN(C(=O)/C(=C/CO)ON)C2C=O
InChIInChI=1S/C15H18N2O5/c1-21-11-2-3-12-10(8-11)4-6-17(13(12)9-19)15(20)14(22-16)5-7-18/h2-3,5,8-9,13,18H,4,6-7,16H2,1H3/b14-5-
InChIKeyXLTIECXPIYXTNC-RZNTYIFUSA-N
MW306.32 g/mol
LogP0.09
Rot. Bonds5

About 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 121321100) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID121321100
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCOc1ccc2c(c1)CCN(C(=O)/C(=C/CO)ON)C2C=O
InChIInChI=1S/C15H18N2O5/c1-21-11-2-3-12-10(8-11)4-6-17(13(12)9-19)15(20)14(22-16)5-7-18/h2-3,5,8-9,13,18H,4,6-7,16H2,1H3/b14-5-
InChIKeyXLTIECXPIYXTNC-RZNTYIFUSA-N
XLogP0.09
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 121321100) is 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is COc1ccc2c(c1)CCN(C(=O)/C(=C/CO)ON)C2C=O.
What is the InChIKey of 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is XLTIECXPIYXTNC-RZNTYIFUSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-21-11-2-3-12-10(8-11)4-6-17(13(12)9-19)15(20)14(22-16)5-7-18/h2-3,5,8-9,13,18H,4,6-7,16H2,1H3/b14-5-.
What are the key properties of 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 306.32 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-aminooxy-4-hydroxybut-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 121321100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).