1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C15H18N2O5 — CID 87793713

IUPAC1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC=CCONC1CN(C(=O)O)C(C(=O)OC)c2ccccc21
InChIInChI=1S/C15H18N2O5/c1-3-8-22-16-12-9-17(15(19)20)13(14(18)21-2)11-7-5-4-6-10(11)12/h3-7,12-13,16H,1,8-9H2,2H3,(H,19,20)
InChIKeyJTIIWCXOAFVBGH-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.64
Rot. Bonds5

About 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 87793713) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID87793713
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC=CCONC1CN(C(=O)O)C(C(=O)OC)c2ccccc21
InChIInChI=1S/C15H18N2O5/c1-3-8-22-16-12-9-17(15(19)20)13(14(18)21-2)11-7-5-4-6-10(11)12/h3-7,12-13,16H,1,8-9H2,2H3,(H,19,20)
InChIKeyJTIIWCXOAFVBGH-UHFFFAOYSA-N
XLogP1.64
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 87793713) is 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is C=CCONC1CN(C(=O)O)C(C(=O)OC)c2ccccc21.
What is the InChIKey of 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is JTIIWCXOAFVBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-8-22-16-12-9-17(15(19)20)13(14(18)21-2)11-7-5-4-6-10(11)12/h3-7,12-13,16H,1,8-9H2,2H3,(H,19,20).
What are the key properties of 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-4-(prop-2-enoxyamino)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 87793713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).