3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide

C26H31N3O3 — CID 46597312

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C26H31N3O3/c1-4-19(2)27(18-20-10-6-5-7-11-20)23(30)15-17-28-25(32)21-12-8-9-13-22(21)29-24(31)14-16-26(28,29)3/h5-13,19H,4,14-18H2,1-3H3
InChIKeyLBHQUSNYTZFGJQ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.20
Rot. Bonds7

About 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide (PubChem CID 46597312) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide
PubChem CID46597312
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C26H31N3O3/c1-4-19(2)27(18-20-10-6-5-7-11-20)23(30)15-17-28-25(32)21-12-8-9-13-22(21)29-24(31)14-16-26(28,29)3/h5-13,19H,4,14-18H2,1-3H3
InChIKeyLBHQUSNYTZFGJQ-UHFFFAOYSA-N
XLogP4.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-benzyl-N-butan-2-ylpropanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide (CID 46597312) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide is CCC(C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide?
The InChIKey is LBHQUSNYTZFGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-19(2)27(18-20-10-6-5-7-11-20)23(30)15-17-28-25(32)21-12-8-9-13-22(21)29-24(31)14-16-26(28,29)3/h5-13,19H,4,14-18H2,1-3H3.
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-benzyl-N-butan-2-ylpropanamide has a molecular weight of 433.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-benzyl-N-butan-2-ylpropanamide is sourced from PubChem (CID 46597312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).