3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide

C23H23ClN4O4 — CID 43072347

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O4/c1-23-12-10-21(31)28(23)18-5-3-2-4-17(18)22(32)27(23)13-11-19(29)25-26-20(30)14-15-6-8-16(24)9-7-15/h2-9H,10-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyKPKNQHKXEYMAEP-UHFFFAOYSA-N
MW454.91 g/mol
LogP2.42
Rot. Bonds5

About 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide (PubChem CID 43072347) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
PubChem CID43072347
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NNC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O4/c1-23-12-10-21(31)28(23)18-5-3-2-4-17(18)22(32)27(23)13-11-19(29)25-26-20(30)14-15-6-8-16(24)9-7-15/h2-9H,10-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyKPKNQHKXEYMAEP-UHFFFAOYSA-N
XLogP2.42
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide (CID 43072347) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NNC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide?
The InChIKey is KPKNQHKXEYMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-23-12-10-21(31)28(23)18-5-3-2-4-17(18)22(32)27(23)13-11-19(29)25-26-20(30)14-15-6-8-16(24)9-7-15/h2-9H,10-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide has a molecular weight of 454.91 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide is sourced from PubChem (CID 43072347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).