4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide

C20H29N3O3 — CID 92707692

IUPAC4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
SMILESCCOCCCNC(=O)CCC(=O)N1C[C@H]2CCCN2c2ccccc21
InChIInChI=1S/C20H29N3O3/c1-2-26-14-6-12-21-19(24)10-11-20(25)23-15-16-7-5-13-22(16)17-8-3-4-9-18(17)23/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyLQPFYLWZWROSIL-MRXNPFEDSA-N
MW359.47 g/mol
LogP2.33
Rot. Bonds8

About 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide

4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide (PubChem CID 92707692) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
PubChem CID92707692
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide
SMILESCCOCCCNC(=O)CCC(=O)N1C[C@H]2CCCN2c2ccccc21
InChIInChI=1S/C20H29N3O3/c1-2-26-14-6-12-21-19(24)10-11-20(25)23-15-16-7-5-13-22(16)17-8-3-4-9-18(17)23/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyLQPFYLWZWROSIL-MRXNPFEDSA-N
XLogP2.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.33
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-[(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-(3-piperidin-1-ylpropyl)butanamide
CID 20943474
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
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-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-ethoxyethyl)-4-oxobutanamide
CID 146607976
N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide
CID 20956811
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide
CID 174249733
(3aS)-N-(4-methoxyphenyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-5-carboxamide
CID 92707590
5-[(5S)-5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-5-oxo-N-propylpentanamide
CID 97305910
[4-(3-butoxypropylamino)-4-oxobutanoyl] 2,3-dihydroindole-1-carboxylate
CID 101192186
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide?
The IUPAC name of 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide (CID 92707692) is 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide.
What is the SMILES notation for 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide?
The canonical SMILES for 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide is CCOCCCNC(=O)CCC(=O)N1C[C@H]2CCCN2c2ccccc21.
What is the InChIKey of 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide?
The InChIKey is LQPFYLWZWROSIL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-26-14-6-12-21-19(24)10-11-20(25)23-15-16-7-5-13-22(16)17-8-3-4-9-18(17)23/h3-4,8-9,16H,2,5-7,10-15H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide?
4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide has a molecular weight of 359.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-N-(3-ethoxypropyl)-4-oxobutanamide is sourced from PubChem (CID 92707692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).