4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide

C25H26N6O3 — CID 55946047

IUPAC4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCc1nc(-c2cccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)c2)n[nH]1
InChIInChI=1S/C25H26N6O3/c1-16-26-23(29-28-16)17-7-5-8-18(15-17)27-21(32)11-6-14-30-24(34)19-9-3-4-10-20(19)31-22(33)12-13-25(30,31)2/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyTYSLPSQHLCVAKP-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.50
Rot. Bonds6

About 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide (PubChem CID 55946047) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
PubChem CID55946047
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCc1nc(-c2cccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)c2)n[nH]1
InChIInChI=1S/C25H26N6O3/c1-16-26-23(29-28-16)17-7-5-8-18(15-17)27-21(32)11-6-14-30-24(34)19-9-3-4-10-20(19)31-22(33)12-13-25(30,31)2/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,27,32)(H,26,28,29)
InChIKeyTYSLPSQHLCVAKP-UHFFFAOYSA-N
XLogP3.50
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
The IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide (CID 55946047) is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide.
What is the SMILES notation for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
The canonical SMILES for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide is Cc1nc(-c2cccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)c2)n[nH]1.
What is the InChIKey of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
The InChIKey is TYSLPSQHLCVAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16-26-23(29-28-16)17-7-5-8-18(15-17)27-21(32)11-6-14-30-24(34)19-9-3-4-10-20(19)31-22(33)12-13-25(30,31)2/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,27,32)(H,26,28,29).
What are the key properties of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide has a molecular weight of 458.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide is sourced from PubChem (CID 55946047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).