4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide

C21H31N3O2S — CID 92707709

IUPAC4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide
SMILESCCCSCCCNC(=O)CCC(=O)N1C[C@@H]2CCCN2c2ccccc21
InChIInChI=1S/C21H31N3O2S/c1-2-14-27-15-6-12-22-20(25)10-11-21(26)24-16-17-7-5-13-23(17)18-8-3-4-9-19(18)24/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyMCTSQUWZKFGOFA-KRWDZBQOSA-N
MW389.57 g/mol
LogP3.43
Rot. Bonds9

About 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide

4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide (PubChem CID 92707709) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide.

Molecular Properties

Compound Name4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide
PubChem CID92707709
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide
SMILESCCCSCCCNC(=O)CCC(=O)N1C[C@@H]2CCCN2c2ccccc21
InChIInChI=1S/C21H31N3O2S/c1-2-14-27-15-6-12-22-20(25)10-11-21(26)24-16-17-7-5-13-23(17)18-8-3-4-9-19(18)24/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyMCTSQUWZKFGOFA-KRWDZBQOSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
CID 92707692
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
CID 20943474
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 20943469
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 92707721
5-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-5-oxo-N-propylpentanamide
CID 97305910
4-(2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxo-N-propylbutanamide
CID 20899630
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
4-[(2S)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]butanamide
CID 92678832
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513013
(3aS)-N-(4-methoxyphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
CID 92707590
N-(4-fluorophenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
CID 20940347
1-benzoyl-N-(3-propylsulfanylpropyl)-2,3-dihydroindole-2-carboxamide
CID 20954717

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide?
The IUPAC name of 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide (CID 92707709) is 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide.
What is the SMILES notation for 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide?
The canonical SMILES for 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide is CCCSCCCNC(=O)CCC(=O)N1C[C@@H]2CCCN2c2ccccc21.
What is the InChIKey of 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide?
The InChIKey is MCTSQUWZKFGOFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-2-14-27-15-6-12-22-20(25)10-11-21(26)24-16-17-7-5-13-23(17)18-8-3-4-9-19(18)24/h3-4,8-9,17H,2,5-7,10-16H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide?
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide has a molecular weight of 389.57 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide is sourced from PubChem (CID 92707709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).