methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate

C23H31N3O5 — CID 55819396

IUPACmethyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C23H31N3O5/c1-16(2)15-24(13-11-21(29)31-4)19(27)10-14-25-22(30)17-7-5-6-8-18(17)26-20(28)9-12-23(25,26)3/h5-8,16H,9-15H2,1-4H3
InChIKeySWCGZVQTVZCCID-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.42
Rot. Bonds8

About methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate

methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate (PubChem CID 55819396) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate
PubChem CID55819396
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C
InChIInChI=1S/C23H31N3O5/c1-16(2)15-24(13-11-21(29)31-4)19(27)10-14-25-22(30)17-7-5-6-8-18(17)26-20(28)9-12-23(25,26)3/h5-8,16H,9-15H2,1-4H3
InChIKeySWCGZVQTVZCCID-UHFFFAOYSA-N
XLogP2.42
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate (CID 55819396) is methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CCC12C.
What is the InChIKey of methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate?
The InChIKey is SWCGZVQTVZCCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-16(2)15-24(13-11-21(29)31-4)19(27)10-14-25-22(30)17-7-5-6-8-18(17)26-20(28)9-12-23(25,26)3/h5-8,16H,9-15H2,1-4H3.
What are the key properties of methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate?
methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate has a molecular weight of 429.52 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)propanoyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55819396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).