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

C25H30N4O2 — CID 9051599

IUPAC3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCC1CCN(CCCNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H30N4O2/c1-19-12-16-28(17-13-19)15-7-14-26-24(30)23-21-10-5-6-11-22(21)25(31)29(27-23)18-20-8-3-2-4-9-20/h2-6,8-11,19H,7,12-18H2,1H3,(H,26,30)
InChIKeyVLHALCVTBYQDSM-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.30
Rot. Bonds7

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

3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide (PubChem CID 9051599) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
PubChem CID9051599
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCC1CCN(CCCNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C25H30N4O2/c1-19-12-16-28(17-13-19)15-7-14-26-24(30)23-21-10-5-6-11-22(21)25(31)29(27-23)18-20-8-3-2-4-9-20/h2-6,8-11,19H,7,12-18H2,1H3,(H,26,30)
InChIKeyVLHALCVTBYQDSM-UHFFFAOYSA-N
XLogP3.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.30
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-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
CID 55725176
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-oxophthalazine-1-carboxamide
CID 56559107
3-benzyl-4-oxo-N-[3-oxo-3-(propylamino)propyl]phthalazine-1-carboxamide
CID 55954463
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1-phenylpyridazine-3-carboxamide
CID 35417792
4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
CID 46545559
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55633973

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide (CID 9051599) is 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide is CC1CCN(CCCNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is VLHALCVTBYQDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-19-12-16-28(17-13-19)15-7-14-26-24(30)23-21-10-5-6-11-22(21)25(31)29(27-23)18-20-8-3-2-4-9-20/h2-6,8-11,19H,7,12-18H2,1H3,(H,26,30).
What are the key properties of 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9051599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).