1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C23H38N4O3 — CID 140684292

IUPAC1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC4NCCC4N3)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C23H38N4O3/c1-14-13-26(23(29)22-4-3-11-30-22)21-12-16(5-8-20(21)27(14)15(2)28)17-6-7-18-19(25-17)9-10-24-18/h14,16-22,24-25H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyTXUFPDQNOUFGTG-QSGWUAFWSA-N
MW418.58 g/mol
LogP1.26
Rot. Bonds2

About 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684292) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684292
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC4NCCC4N3)CC2N(C(=O)C2CCCO2)C[C@@H]1C
InChIInChI=1S/C23H38N4O3/c1-14-13-26(23(29)22-4-3-11-30-22)21-12-16(5-8-20(21)27(14)15(2)28)17-6-7-18-19(25-17)9-10-24-18/h14,16-22,24-25H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyTXUFPDQNOUFGTG-QSGWUAFWSA-N
XLogP1.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684292) is 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC4NCCC4N3)CC2N(C(=O)C2CCCO2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is TXUFPDQNOUFGTG-QSGWUAFWSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-14-13-26(23(29)22-4-3-11-30-22)21-12-16(5-8-20(21)27(14)15(2)28)17-6-7-18-19(25-17)9-10-24-18/h14,16-22,24-25H,3-13H2,1-2H3/t14-,16?,17?,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 418.58 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-methyl-4-(oxolane-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).