6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one

C21H23N3O2 — CID 174245189

IUPAC6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one
SMILESC=C1CCC(n2ncc3cc(C#CCCCCC)ccc3c2=O)C(=O)N1
InChIInChI=1S/C21H23N3O2/c1-3-4-5-6-7-8-16-10-11-18-17(13-16)14-22-24(21(18)26)19-12-9-15(2)23-20(19)25/h10-11,13-14,19H,2-6,9,12H2,1H3,(H,23,25)
InChIKeyIUXBTTLTDKEIIF-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.29
Rot. Bonds4

About 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one

6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one (PubChem CID 174245189) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one.

Molecular Properties

Compound Name6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one
PubChem CID174245189
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one
SMILESC=C1CCC(n2ncc3cc(C#CCCCCC)ccc3c2=O)C(=O)N1
InChIInChI=1S/C21H23N3O2/c1-3-4-5-6-7-8-16-10-11-18-17(13-16)14-22-24(21(18)26)19-12-9-15(2)23-20(19)25/h10-11,13-14,19H,2-6,9,12H2,1H3,(H,23,25)
InChIKeyIUXBTTLTDKEIIF-UHFFFAOYSA-N
XLogP3.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyindazol-1-yl)-6-methylidenepiperidin-2-one
CID 167296952
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]-2-methylpropan-2-yl]piperazine-1-carboxylic acid
CID 175430667
3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093753
4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one
CID 170105973
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
1-(oxan-2-yl)-5-pent-1-ynylindazole
CID 66793301
N-[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-5-yl]tridecanamide
CID 170207210
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]ethyl]carbamate
CID 166142061
2,6-dimethyl-3-(6-methylidene-2-oxopiperidin-3-yl)pyrimidin-4-one
CID 163428851
2,7-bis(hex-1-ynyl)-9H-carbazole
CID 165358279
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285

Frequently Asked Questions

What is the IUPAC name of 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one?
The IUPAC name of 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one (CID 174245189) is 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one.
What is the SMILES notation for 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one?
The canonical SMILES for 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one is C=C1CCC(n2ncc3cc(C#CCCCCC)ccc3c2=O)C(=O)N1.
What is the InChIKey of 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one?
The InChIKey is IUXBTTLTDKEIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-4-5-6-7-8-16-10-11-18-17(13-16)14-22-24(21(18)26)19-12-9-15(2)23-20(19)25/h10-11,13-14,19H,2-6,9,12H2,1H3,(H,23,25).
What are the key properties of 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one?
6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one has a molecular weight of 349.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-1-ynyl-2-(6-methylidene-2-oxopiperidin-3-yl)phthalazin-1-one is sourced from PubChem (CID 174245189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).