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

C23H34N4O2 — CID 20943474

IUPAC4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
SMILESO=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCCCN1CCCCC1
InChIInChI=1S/C23H34N4O2/c28-22(24-13-7-16-25-14-4-1-5-15-25)11-12-23(29)27-18-19-8-6-17-26(19)20-9-2-3-10-21(20)27/h2-3,9-10,19H,1,4-8,11-18H2,(H,24,28)
InChIKeyNIFUQYWJDUVYRF-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.77
Rot. Bonds7

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

4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide (PubChem CID 20943474) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
PubChem CID20943474
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide
SMILESO=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCCCN1CCCCC1
InChIInChI=1S/C23H34N4O2/c28-22(24-13-7-16-25-14-4-1-5-15-25)11-12-23(29)27-18-19-8-6-17-26(19)20-9-2-3-10-21(20)27/h2-3,9-10,19H,1,4-8,11-18H2,(H,24,28)
InChIKeyNIFUQYWJDUVYRF-UHFFFAOYSA-N
XLogP2.77
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.77
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-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-(3-propylsulfanylpropyl)butanamide
CID 92707709
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-[(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
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
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513020
N-[3-(2-ethylpiperidin-1-yl)propyl]-4-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513013
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanamide
CID 92678835
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
CID 72890403
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 22512754
N-[3-(azepan-1-yl)propyl]-2-(2,6-dichlorophenyl)acetamide
CID 112764661

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide?
The IUPAC name of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide (CID 20943474) is 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide?
The canonical SMILES for 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide is O=C(CCC(=O)N1CC2CCCN2c2ccccc21)NCCCN1CCCCC1.
What is the InChIKey of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide?
The InChIKey is NIFUQYWJDUVYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c28-22(24-13-7-16-25-14-4-1-5-15-25)11-12-23(29)27-18-19-8-6-17-26(19)20-9-2-3-10-21(20)27/h2-3,9-10,19H,1,4-8,11-18H2,(H,24,28).
What are the key properties of 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide?
4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide has a molecular weight of 398.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl)-4-oxo-N-(3-piperidin-1-ylpropyl)butanamide is sourced from PubChem (CID 20943474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).