1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one

C24H32N4O4 — CID 93239203

IUPAC1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESCOc1ccc(-c2nnc3n2[C@@H]2CCCC[C@H]2N(C(=O)CC[C@@H]2CCCO2)C3)cc1OC
InChIInChI=1S/C24H32N4O4/c1-30-20-11-9-16(14-21(20)31-2)24-26-25-22-15-27(18-7-3-4-8-19(18)28(22)24)23(29)12-10-17-6-5-13-32-17/h9,11,14,17-19H,3-8,10,12-13,15H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyRFXMNLCSUYOOCS-IPMKNSEASA-N
MW440.54 g/mol
LogP3.75
Rot. Bonds6

About 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one

1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one (PubChem CID 93239203) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
PubChem CID93239203
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
SMILESCOc1ccc(-c2nnc3n2[C@@H]2CCCC[C@H]2N(C(=O)CC[C@@H]2CCCO2)C3)cc1OC
InChIInChI=1S/C24H32N4O4/c1-30-20-11-9-16(14-21(20)31-2)24-26-25-22-15-27(18-7-3-4-8-19(18)28(22)24)23(29)12-10-17-6-5-13-32-17/h9,11,14,17-19H,3-8,10,12-13,15H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeyRFXMNLCSUYOOCS-IPMKNSEASA-N
XLogP3.75
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The IUPAC name of 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one (CID 93239203) is 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The canonical SMILES for 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one is COc1ccc(-c2nnc3n2[C@@H]2CCCC[C@H]2N(C(=O)CC[C@@H]2CCCO2)C3)cc1OC.
What is the InChIKey of 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
The InChIKey is RFXMNLCSUYOOCS-IPMKNSEASA-N. The full InChI is InChI=1S/C24H32N4O4/c1-30-20-11-9-16(14-21(20)31-2)24-26-25-22-15-27(18-7-3-4-8-19(18)28(22)24)23(29)12-10-17-6-5-13-32-17/h9,11,14,17-19H,3-8,10,12-13,15H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one?
1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one has a molecular weight of 440.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,9aR)-1-(3,4-dimethoxyphenyl)-5a,6,7,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]-3-[(2S)-oxolan-2-yl]propan-1-one is sourced from PubChem (CID 93239203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).