3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide

C30H29N3O3 — CID 60596190

IUPAC3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C30H29N3O3/c34-28(31-19-18-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22)23-14-9-15-24(20-23)33-30(36)27-17-8-7-16-26(27)29(35)32-33/h1-15,20,25-27H,16-19H2,(H,31,34)(H,32,35)
InChIKeyRIZYDXXUDGRZKP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.60
Rot. Bonds7

About 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide (PubChem CID 60596190) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide.

Molecular Properties

Compound Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide
PubChem CID60596190
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C30H29N3O3/c34-28(31-19-18-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22)23-14-9-15-24(20-23)33-30(36)27-17-8-7-16-26(27)29(35)32-33/h1-15,20,25-27H,16-19H2,(H,31,34)(H,32,35)
InChIKeyRIZYDXXUDGRZKP-UHFFFAOYSA-N
XLogP4.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide
CID 51126854
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
CID 51095298
3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 95352183
3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011153
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011150
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
CID 60596178
(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 52520790
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
CID 95161436
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 95343299
N-(3,3-diphenylpropyl)-3-(tetrazol-1-yl)benzamide
CID 26881046
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 75448123

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide?
The IUPAC name of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide (CID 60596190) is 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide.
What is the SMILES notation for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide?
The canonical SMILES for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide is O=C(NCCC(c1ccccc1)c1ccccc1)c1cccc(N2NC(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide?
The InChIKey is RIZYDXXUDGRZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c34-28(31-19-18-25(21-10-3-1-4-11-21)22-12-5-2-6-13-22)23-14-9-15-24(20-23)33-30(36)27-17-8-7-16-26(27)29(35)32-33/h1-15,20,25-27H,16-19H2,(H,31,34)(H,32,35).
What are the key properties of 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide?
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide has a molecular weight of 479.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide is sourced from PubChem (CID 60596190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).