(3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one

C21H32N4O2+2 — CID 11892208

IUPAC(3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one
SMILESO=C1N[C@@H]2CCCC[C@@H]2[NH2+][C@H]1CC(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O2/c26-20(14-19-21(27)23-18-9-5-4-8-17(18)22-19)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-3,6-7,17-19,22H,4-5,8-15H2,(H,23,27)/p+2/t17-,18+,19-/m0/s1
InChIKeyROUPVEVEXKIBOB-OTWHNJEPSA-P
MW372.51 g/mol
LogP-1.32
Rot. Bonds4

About (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one

(3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one (PubChem CID 11892208) has the molecular formula C21H32N4O2+2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one
PubChem CID11892208
Molecular FormulaC21H32N4O2+2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one
SMILESO=C1N[C@@H]2CCCC[C@@H]2[NH2+][C@H]1CC(=O)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O2/c26-20(14-19-21(27)23-18-9-5-4-8-17(18)22-19)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-3,6-7,17-19,22H,4-5,8-15H2,(H,23,27)/p+2/t17-,18+,19-/m0/s1
InChIKeyROUPVEVEXKIBOB-OTWHNJEPSA-P
XLogP-1.32
TPSA70.46 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
The IUPAC name of (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one (CID 11892208) is (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one.
What is the SMILES notation for (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
The canonical SMILES for (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one is O=C1N[C@@H]2CCCC[C@@H]2[NH2+][C@H]1CC(=O)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
The InChIKey is ROUPVEVEXKIBOB-OTWHNJEPSA-P. The full InChI is InChI=1S/C21H30N4O2/c26-20(14-19-21(27)23-18-9-5-4-8-17(18)22-19)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-3,6-7,17-19,22H,4-5,8-15H2,(H,23,27)/p+2/t17-,18+,19-/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
(3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one has a molecular weight of 372.51 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one is sourced from PubChem (CID 11892208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).