3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide

C28H25N5O4 — CID 42907780

IUPAC3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H25N5O4/c34-24-15-21(18-32(24)16-19-9-3-1-4-10-19)26(35)29-30-27(36)25-22-13-7-8-14-23(22)28(37)33(31-25)17-20-11-5-2-6-12-20/h1-14,21H,15-18H2,(H,29,35)(H,30,36)
InChIKeyXQCVTFKYHUBXEN-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.25
Rot. Bonds6

About 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide

3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide (PubChem CID 42907780) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound Name3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
PubChem CID42907780
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
SMILESO=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H25N5O4/c34-24-15-21(18-32(24)16-19-9-3-1-4-10-19)26(35)29-30-27(36)25-22-13-7-8-14-23(22)28(37)33(31-25)17-20-11-5-2-6-12-20/h1-14,21H,15-18H2,(H,29,35)(H,30,36)
InChIKeyXQCVTFKYHUBXEN-UHFFFAOYSA-N
XLogP2.25
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N'-(4-bromobenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 2964324
3-benzyl-N'-(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 24636781
1-benzyl-N'-(2,4-dimethylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17476806
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
(3S)-1-benzyl-N-[(2R)-butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 34269419
3-benzyl-N'-(2,3-dihydro-1H-indene-5-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 34057571
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 124736422
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide (CID 42907780) is 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide is O=C(NNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
The InChIKey is XQCVTFKYHUBXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c34-24-15-21(18-32(24)16-19-9-3-1-4-10-19)26(35)29-30-27(36)25-22-13-7-8-14-23(22)28(37)33(31-25)17-20-11-5-2-6-12-20/h1-14,21H,15-18H2,(H,29,35)(H,30,36).
What are the key properties of 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide?
3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide has a molecular weight of 495.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 42907780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).