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

C20H29N4O2+ — CID 11875097

IUPAC(3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O2/c25-19(14-18-20(26)22-17-9-5-4-8-16(17)21-18)24-12-10-23(11-13-24)15-6-2-1-3-7-15/h1-3,6-7,16-18,21H,4-5,8-14H2,(H,22,26)/p+1/t16-,17+,18-/m0/s1
InChIKeyUWBQHZKARFQCON-KSZLIROESA-O
MW357.48 g/mol
LogP0.10
Rot. Bonds3

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

(3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one (PubChem CID 11875097) has the molecular formula C20H29N4O2+ and a molecular weight of 357.48 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one
PubChem CID11875097
Molecular FormulaC20H29N4O2+
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name(3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H28N4O2/c25-19(14-18-20(26)22-17-9-5-4-8-16(17)21-18)24-12-10-23(11-13-24)15-6-2-1-3-7-15/h1-3,6-7,16-18,21H,4-5,8-14H2,(H,22,26)/p+1/t16-,17+,18-/m0/s1
InChIKeyUWBQHZKARFQCON-KSZLIROESA-O
XLogP0.10
TPSA69.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
The IUPAC name of (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one (CID 11875097) is (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
The canonical SMILES for (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
The InChIKey is UWBQHZKARFQCON-KSZLIROESA-O. The full InChI is InChI=1S/C20H28N4O2/c25-19(14-18-20(26)22-17-9-5-4-8-16(17)21-18)24-12-10-23(11-13-24)15-6-2-1-3-7-15/h1-3,6-7,16-18,21H,4-5,8-14H2,(H,22,26)/p+1/t16-,17+,18-/m0/s1.
What are the key properties of (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one?
(3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one has a molecular weight of 357.48 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-4-ium-2-one is sourced from PubChem (CID 11875097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).