methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate

C16H17N3O4 — CID 71546135

IUPACmethyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C16H17N3O4/c1-23-15(21)8-4-7-14(20)18-19-16(22)13-9-11-5-2-3-6-12(11)10-17-13/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,18,20)(H,19,22)
InChIKeyCEPGRQXMIZPPOU-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.34
Rot. Bonds5

About methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate

methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate (PubChem CID 71546135) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate
PubChem CID71546135
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Namemethyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NNC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C16H17N3O4/c1-23-15(21)8-4-7-14(20)18-19-16(22)13-9-11-5-2-3-6-12(11)10-17-13/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,18,20)(H,19,22)
InChIKeyCEPGRQXMIZPPOU-UHFFFAOYSA-N
XLogP1.34
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate?
The IUPAC name of methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate (CID 71546135) is methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate is COC(=O)CCCC(=O)NNC(=O)c1cc2ccccc2cn1.
What is the InChIKey of methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate?
The InChIKey is CEPGRQXMIZPPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-23-15(21)8-4-7-14(20)18-19-16(22)13-9-11-5-2-3-6-12(11)10-17-13/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,18,20)(H,19,22).
What are the key properties of methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate?
methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate has a molecular weight of 315.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(isoquinoline-3-carbonyl)hydrazinyl]-5-oxopentanoate is sourced from PubChem (CID 71546135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).