methyl 6-(phthalazin-1-ylamino)hexanoate

C15H19N3O2 — CID 60631363

IUPACmethyl 6-(phthalazin-1-ylamino)hexanoate
SMILESCOC(=O)CCCCCNc1nncc2ccccc12
InChIInChI=1S/C15H19N3O2/c1-20-14(19)9-3-2-6-10-16-15-13-8-5-4-7-12(13)11-17-18-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,16,18)
InChIKeyUBGBGHYMQXMVLQ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.78
Rot. Bonds7

About methyl 6-(phthalazin-1-ylamino)hexanoate

methyl 6-(phthalazin-1-ylamino)hexanoate (PubChem CID 60631363) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 6-(phthalazin-1-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 6-(phthalazin-1-ylamino)hexanoate
PubChem CID60631363
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 6-(phthalazin-1-ylamino)hexanoate
SMILESCOC(=O)CCCCCNc1nncc2ccccc12
InChIInChI=1S/C15H19N3O2/c1-20-14(19)9-3-2-6-10-16-15-13-8-5-4-7-12(13)11-17-18-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,16,18)
InChIKeyUBGBGHYMQXMVLQ-UHFFFAOYSA-N
XLogP2.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(phthalazin-1-ylamino)propanoic acid
CID 43419849
N-(7-methyloctyl)phthalazin-1-amine
CID 107816205
2-(phthalazin-1-ylamino)ethanol
CID 2065587
2-(phthalazin-1-ylamino)acetamide
CID 43395562
methyl 6-[(3-fluoro-2-pyridinyl)amino]hexanoate
CID 62734562
methyl 6-[(2-methylquinolin-4-yl)amino]hexanoate
CID 60716333
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
methyl 6-(quinolin-4-ylamino)hexanoate
CID 62005474
N-[2-(phthalazin-1-ylamino)ethyl]cyclopropanecarboxamide
CID 115569585
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
N-(3-phenylbutyl)phthalazin-1-amine
CID 62986988
N-[2-(2-aminoethoxy)ethyl]phthalazin-1-amine
CID 63767046

Frequently Asked Questions

What is the IUPAC name of methyl 6-(phthalazin-1-ylamino)hexanoate?
The IUPAC name of methyl 6-(phthalazin-1-ylamino)hexanoate (CID 60631363) is methyl 6-(phthalazin-1-ylamino)hexanoate.
What is the SMILES notation for methyl 6-(phthalazin-1-ylamino)hexanoate?
The canonical SMILES for methyl 6-(phthalazin-1-ylamino)hexanoate is COC(=O)CCCCCNc1nncc2ccccc12.
What is the InChIKey of methyl 6-(phthalazin-1-ylamino)hexanoate?
The InChIKey is UBGBGHYMQXMVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-20-14(19)9-3-2-6-10-16-15-13-8-5-4-7-12(13)11-17-18-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,16,18).
What are the key properties of methyl 6-(phthalazin-1-ylamino)hexanoate?
methyl 6-(phthalazin-1-ylamino)hexanoate has a molecular weight of 273.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(phthalazin-1-ylamino)hexanoate is sourced from PubChem (CID 60631363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).