N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide

C18H24N4O2 — CID 3244994

IUPACN-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H24N4O2/c1-13-7-11-22(12-8-13)10-4-9-19-18(24)16-14-5-2-3-6-15(14)17(23)21-20-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,24)(H,21,23)
InChIKeySDYXNBZAEHUNJL-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.77
Rot. Bonds5

About N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 3244994) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID3244994
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C18H24N4O2/c1-13-7-11-22(12-8-13)10-4-9-19-18(24)16-14-5-2-3-6-15(14)17(23)21-20-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,24)(H,21,23)
InChIKeySDYXNBZAEHUNJL-UHFFFAOYSA-N
XLogP1.77
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 3244994) is N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide is CC1CCN(CCCNC(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is SDYXNBZAEHUNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-7-11-22(12-8-13)10-4-9-19-18(24)16-14-5-2-3-6-15(14)17(23)21-20-16/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,24)(H,21,23).
What are the key properties of N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 3244994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).