3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide

C26H32N4O2 — CID 55725176

IUPAC3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
SMILESCC1CCCCN1CCCCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H32N4O2/c1-20-11-7-9-17-29(20)18-10-8-16-27-25(31)24-22-14-5-6-15-23(22)26(32)30(28-24)19-21-12-3-2-4-13-21/h2-6,12-15,20H,7-11,16-19H2,1H3,(H,27,31)
InChIKeyLZUPVCKIFFIIEZ-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.83
Rot. Bonds8

About 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide (PubChem CID 55725176) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
PubChem CID55725176
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
SMILESCC1CCCCN1CCCCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C26H32N4O2/c1-20-11-7-9-17-29(20)18-10-8-16-27-25(31)24-22-14-5-6-15-23(22)26(32)30(28-24)19-21-12-3-2-4-13-21/h2-6,12-15,20H,7-11,16-19H2,1H3,(H,27,31)
InChIKeyLZUPVCKIFFIIEZ-UHFFFAOYSA-N
XLogP3.83
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.83
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-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
1-benzyl-3-methyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-oxoquinoxaline-6-carboxamide
CID 95065821
2-amino-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 119946610
4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92895110
3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
CID 86960960

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide (CID 55725176) is 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide is CC1CCCCN1CCCCNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is LZUPVCKIFFIIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-20-11-7-9-17-29(20)18-10-8-16-27-25(31)24-22-14-5-6-15-23(22)26(32)30(28-24)19-21-12-3-2-4-13-21/h2-6,12-15,20H,7-11,16-19H2,1H3,(H,27,31).
What are the key properties of 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55725176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).