3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one

C24H28N4O2 — CID 141376555

IUPAC3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one
SMILESCCN1CCN(c2ccc3c(c2)OC(=O)C(c2cc4c(C)nc(C)cn4c2)C3)CC1
InChIInChI=1S/C24H28N4O2/c1-4-26-7-9-27(10-8-26)20-6-5-18-11-21(24(29)30-23(18)13-20)19-12-22-17(3)25-16(2)14-28(22)15-19/h5-6,12-15,21H,4,7-11H2,1-3H3
InChIKeyRQXDBTDKKZHOFM-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.34
Rot. Bonds3

About 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one

3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one (PubChem CID 141376555) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one
PubChem CID141376555
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one
SMILESCCN1CCN(c2ccc3c(c2)OC(=O)C(c2cc4c(C)nc(C)cn4c2)C3)CC1
InChIInChI=1S/C24H28N4O2/c1-4-26-7-9-27(10-8-26)20-6-5-18-11-21(24(29)30-23(18)13-20)19-12-22-17(3)25-16(2)14-28(22)15-19/h5-6,12-15,21H,4,7-11H2,1-3H3
InChIKeyRQXDBTDKKZHOFM-UHFFFAOYSA-N
XLogP3.34
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one (CID 141376555) is 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one is CCN1CCN(c2ccc3c(c2)OC(=O)C(c2cc4c(C)nc(C)cn4c2)C3)CC1.
What is the InChIKey of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
The InChIKey is RQXDBTDKKZHOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-26-7-9-27(10-8-26)20-6-5-18-11-21(24(29)30-23(18)13-20)19-12-22-17(3)25-16(2)14-28(22)15-19/h5-6,12-15,21H,4,7-11H2,1-3H3.
What are the key properties of 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one?
3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one has a molecular weight of 404.51 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-7-(4-ethylpiperazin-1-yl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).