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

C25H25N5O3 — CID 112809521

IUPAC4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESO=C1c2ccccc2N2C(=O)CCC2(C(=O)NCCCn2ccnc2)N1Cc1ccccc1
InChIInChI=1S/C25H25N5O3/c31-22-11-12-25(24(33)27-13-6-15-28-16-14-26-18-28)29(17-19-7-2-1-3-8-19)23(32)20-9-4-5-10-21(20)30(22)25/h1-5,7-10,14,16,18H,6,11-13,15,17H2,(H,27,33)
InChIKeyPTVMYZSIMDOLAB-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.57
Rot. Bonds7

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

4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (PubChem CID 112809521) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
PubChem CID112809521
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
SMILESO=C1c2ccccc2N2C(=O)CCC2(C(=O)NCCCn2ccnc2)N1Cc1ccccc1
InChIInChI=1S/C25H25N5O3/c31-22-11-12-25(24(33)27-13-6-15-28-16-14-26-18-28)29(17-19-7-2-1-3-8-19)23(32)20-9-4-5-10-21(20)30(22)25/h1-5,7-10,14,16,18H,6,11-13,15,17H2,(H,27,33)
InChIKeyPTVMYZSIMDOLAB-UHFFFAOYSA-N
XLogP2.57
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(2-methylprop-2-enyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139009965
4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139003134
4-benzyl-N-methyl-1,5-dioxo-N-phenyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773303
(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129365
4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139003142
4-benzyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773348
(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7129362
(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7129364
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 51937834
1-(2-chlorophenyl)-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
CID 110438464
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The IUPAC name of 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide (CID 112809521) is 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is O=C1c2ccccc2N2C(=O)CCC2(C(=O)NCCCn2ccnc2)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
The InChIKey is PTVMYZSIMDOLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c31-22-11-12-25(24(33)27-13-6-15-28-16-14-26-18-28)29(17-19-7-2-1-3-8-19)23(32)20-9-4-5-10-21(20)30(22)25/h1-5,7-10,14,16,18H,6,11-13,15,17H2,(H,27,33).
What are the key properties of 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide?
4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide is sourced from PubChem (CID 112809521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).