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

C25H31N3O5 — CID 92707721

IUPAC4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)CCC(=O)N2C[C@@H]3CCCN3c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C25H31N3O5/c1-31-21-13-17(14-22(32-2)25(21)33-3)15-26-23(29)10-11-24(30)28-16-18-7-6-12-27(18)19-8-4-5-9-20(19)28/h4-5,8-9,13-14,18H,6-7,10-12,15-16H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKeyALZGZWPTPNQRTO-SFHVURJKSA-N
MW453.54 g/mol
LogP3.12
Rot. Bonds8

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

4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide (PubChem CID 92707721) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
PubChem CID92707721
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
SMILESCOc1cc(CNC(=O)CCC(=O)N2C[C@@H]3CCCN3c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C25H31N3O5/c1-31-21-13-17(14-22(32-2)25(21)33-3)15-26-23(29)10-11-24(30)28-16-18-7-6-12-27(18)19-8-4-5-9-20(19)28/h4-5,8-9,13-14,18H,6-7,10-12,15-16H2,1-3H3,(H,26,29)/t18-/m0/s1
InChIKeyALZGZWPTPNQRTO-SFHVURJKSA-N
XLogP3.12
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide with MolForge

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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
2-(2,3-dihydroindole-1-carbonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 46613887
1-(2-phenylacetyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 47720144
2-[3-(methylamino)piperidin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119919709
(3R)-1-[(2-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94023181
(3S)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 99970361
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376786
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 8529703
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576

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-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The IUPAC name of 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) is 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]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-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide is COc1cc(CNC(=O)CCC(=O)N2C[C@@H]3CCCN3c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
The InChIKey is ALZGZWPTPNQRTO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-31-21-13-17(14-22(32-2)25(21)33-3)15-26-23(29)10-11-24(30)28-16-18-7-6-12-27(18)19-8-4-5-9-20(19)28/h4-5,8-9,13-14,18H,6-7,10-12,15-16H2,1-3H3,(H,26,29)/t18-/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-[(3,4,5-trimethoxyphenyl)methyl]butanamide?
4-[(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide has a molecular weight of 453.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(3,4,5-trimethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 92707721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).