4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

C25H29N3O4 — CID 139003134

IUPAC4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCC(O)(CC)CNC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H29N3O4/c1-3-24(32,4-2)17-26-23(31)25-15-14-21(29)28(25)20-13-9-8-12-19(20)22(30)27(25)16-18-10-6-5-7-11-18/h5-13,32H,3-4,14-17H2,1-2H3,(H,26,31)
InChIKeyGXEBPBIVTVILII-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.83
Rot. Bonds7

About 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide

4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 139003134) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID139003134
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESCCC(O)(CC)CNC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H29N3O4/c1-3-24(32,4-2)17-26-23(31)25-15-14-21(29)28(25)20-13-9-8-12-19(20)22(30)27(25)16-18-10-6-5-7-11-18/h5-13,32H,3-4,14-17H2,1-2H3,(H,26,31)
InChIKeyGXEBPBIVTVILII-UHFFFAOYSA-N
XLogP2.83
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 139003134) is 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is CCC(O)(CC)CNC(=O)C12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is GXEBPBIVTVILII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-24(32,4-2)17-26-23(31)25-15-14-21(29)28(25)20-13-9-8-12-19(20)22(30)27(25)16-18-10-6-5-7-11-18/h5-13,32H,3-4,14-17H2,1-2H3,(H,26,31).
What are the key properties of 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 139003134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).