(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione

C21H28N4O3 — CID 95099357

IUPAC(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione
SMILESCCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)N3CCN(CC)CC3)cc21
InChIInChI=1S/C21H28N4O3/c1-3-9-24-18-14-15(20(27)23-12-10-22(4-2)11-13-23)5-6-16(18)25-17(21(24)28)7-8-19(25)26/h5-6,14,17H,3-4,7-13H2,1-2H3/t17-/m1/s1
InChIKeyHPUZDILUUVTLHC-QGZVFWFLSA-N
MW384.48 g/mol
LogP1.72
Rot. Bonds4

About (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione

(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione (PubChem CID 95099357) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione.

Molecular Properties

Compound Name(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione
PubChem CID95099357
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione
SMILESCCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)N3CCN(CC)CC3)cc21
InChIInChI=1S/C21H28N4O3/c1-3-9-24-18-14-15(20(27)23-12-10-22(4-2)11-13-23)5-6-16(18)25-17(21(24)28)7-8-19(25)26/h5-6,14,17H,3-4,7-13H2,1-2H3/t17-/m1/s1
InChIKeyHPUZDILUUVTLHC-QGZVFWFLSA-N
XLogP1.72
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione?
The IUPAC name of (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione (CID 95099357) is (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione.
What is the SMILES notation for (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione?
The canonical SMILES for (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione is CCCN1C(=O)[C@H]2CCC(=O)N2c2ccc(C(=O)N3CCN(CC)CC3)cc21.
What is the InChIKey of (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione?
The InChIKey is HPUZDILUUVTLHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-3-9-24-18-14-15(20(27)23-12-10-22(4-2)11-13-23)5-6-16(18)25-17(21(24)28)7-8-19(25)26/h5-6,14,17H,3-4,7-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione?
(3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione has a molecular weight of 384.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-(4-ethylpiperazine-1-carbonyl)-5-propyl-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoxaline-1,4-dione is sourced from PubChem (CID 95099357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).