N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

C25H25N5O4 — CID 46584135

IUPACN'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)c2ccccc2c1=O
InChIInChI=1S/C25H25N5O4/c1-2-30-25(34)20-9-4-3-8-19(20)22(28-30)24(33)27-26-23(32)17-13-21(31)29(14-17)18-11-10-15-6-5-7-16(15)12-18/h3-4,8-12,17H,2,5-7,13-14H2,1H3,(H,26,32)(H,27,33)
InChIKeyJRDBOSGVDRDTAE-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.72
Rot. Bonds4

About N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide

N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 46584135) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
PubChem CID46584135
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
SMILESCCn1nc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)c2ccccc2c1=O
InChIInChI=1S/C25H25N5O4/c1-2-30-25(34)20-9-4-3-8-19(20)22(28-30)24(33)27-26-23(32)17-13-21(31)29(14-17)18-11-10-15-6-5-7-16(15)12-18/h3-4,8-12,17H,2,5-7,13-14H2,1H3,(H,26,32)(H,27,33)
InChIKeyJRDBOSGVDRDTAE-UHFFFAOYSA-N
XLogP1.72
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.72
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

N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55834674
N'-[(3R)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 124736422
(3R)-N'-(cyclopropanecarbonyl)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 51983166
(3S)-1-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838721
N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 41101538
3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 16580980
(3S)-1-(2,3-dihydro-1H-inden-5-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 94333773
3-benzyl-N'-(2,3-dihydro-1H-indene-5-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 34057571
1-(2,3-dihydro-1H-inden-5-yl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 146154255
3-benzyl-N'-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 42907780
(3R)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxo-N'-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carbohydrazide
CID 39481150
(3S)-1-(2,3-dihydro-1H-inden-5-yl)-5-oxo-N'-[(2S)-oxolane-2-carbonyl]pyrrolidine-3-carbohydrazide
CID 39481151

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide (CID 46584135) is N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is CCn1nc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)c2ccccc2c1=O.
What is the InChIKey of N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is JRDBOSGVDRDTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-2-30-25(34)20-9-4-3-8-19(20)22(28-30)24(33)27-26-23(32)17-13-21(31)29(14-17)18-11-10-15-6-5-7-16(15)12-18/h3-4,8-12,17H,2,5-7,13-14H2,1H3,(H,26,32)(H,27,33).
What are the key properties of N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide?
N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 459.51 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 46584135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).