[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C23H27N3O5 — CID 135519968

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C23H27N3O5/c1-14-11-18(16(3)26(14)15(2)12-30-4)20(27)13-31-22(28)10-9-21-24-19-8-6-5-7-17(19)23(29)25-21/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,24,25,29)
InChIKeyIXGPFJZWATWWNX-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.91
Rot. Bonds9

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135519968) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135519968
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C23H27N3O5/c1-14-11-18(16(3)26(14)15(2)12-30-4)20(27)13-31-22(28)10-9-21-24-19-8-6-5-7-17(19)23(29)25-21/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,24,25,29)
InChIKeyIXGPFJZWATWWNX-UHFFFAOYSA-N
XLogP2.91
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135519968) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is COCC(C)n1c(C)cc(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is IXGPFJZWATWWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14-11-18(16(3)26(14)15(2)12-30-4)20(27)13-31-22(28)10-9-21-24-19-8-6-5-7-17(19)23(29)25-21/h5-8,11,15H,9-10,12-13H2,1-4H3,(H,24,25,29).
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 425.49 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135519968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).