2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one

C30H31N3O2 — CID 2001510

IUPAC2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C30H31N3O2/c1-22-11-13-25(14-12-22)29-26-9-5-6-10-27(26)30(35)33(31-29)20-17-28(34)32-18-15-24(16-19-32)21-23-7-3-2-4-8-23/h2-14,24H,15-21H2,1H3
InChIKeyFRVKHIJJDNJJCW-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.24
Rot. Bonds6

About 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one

2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 2001510) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID2001510
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C30H31N3O2/c1-22-11-13-25(14-12-22)29-26-9-5-6-10-27(26)30(35)33(31-29)20-17-28(34)32-18-15-24(16-19-32)21-23-7-3-2-4-8-23/h2-14,24H,15-21H2,1H3
InChIKeyFRVKHIJJDNJJCW-UHFFFAOYSA-N
XLogP5.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
CID 2946263
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
4-[4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]phenyl]-2H-phthalazin-1-one
CID 118556646
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
CID 124749146
1-(4-benzylpiperidin-1-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465704
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
CID 42567654
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 95711456
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
(4-benzylpiperidin-1-yl)-[4-(4-methylphenyl)thiadiazol-5-yl]methanone
CID 100748960
(5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 7178688

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one (CID 2001510) is 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one is Cc1ccc(-c2nn(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is FRVKHIJJDNJJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-22-11-13-25(14-12-22)29-26-9-5-6-10-27(26)30(35)33(31-29)20-17-28(34)32-18-15-24(16-19-32)21-23-7-3-2-4-8-23/h2-14,24H,15-21H2,1H3.
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 465.60 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 2001510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).