(2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione

C37H51ClN6O3 — CID 58987925

About (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione

(2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 58987925) has the molecular formula C37H51ClN6O3 and a molecular weight of 663.31 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 58987925
• Molecular Formula: C37H51ClN6O3
• Molecular Weight: 663.31 g/mol
• Exact Mass: 662.37
• IUPAC Name: (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CCc1cc(C[C@@H](CC(=O)N2CCC(C3Nc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C37H51ClN6O3/c1-3-25-20-24(22-30(38)34(25)39)21-29(37(47)44-18-10-27(11-19-44)26-8-14-42(2)15-9-26)23-33(45)43-16-12-28(13-17-43)35-36(46)41-32-7-5-4-6-31(32)40-35/h4-7,20,22,26-29,35,40H,3,8-19,21,23,39H2,1-2H3,(H,41,46)/t29-,35?/m0/s1
• InChIKey: UIAHLHQLNORJME-SZVSUXHCSA-N
• XLogP: 5.29
• TPSA: 111.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.31
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione (CID 58987925) is (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione is CCc1cc(C[C@@H](CC(=O)N2CCC(C3Nc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc(Cl)c1N.

What is the InChIKey of (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is UIAHLHQLNORJME-SZVSUXHCSA-N. The full InChI is InChI=1S/C37H51ClN6O3/c1-3-25-20-24(22-30(38)34(25)39)21-29(37(47)44-18-10-27(11-19-44)26-8-14-42(2)15-9-26)23-33(45)43-16-12-28(13-17-43)35-36(46)41-32-7-5-4-6-31(32)40-35/h4-7,20,22,26-29,35,40H,3,8-19,21,23,39H2,1-2H3,(H,41,46)/t29-,35?/m0/s1.

What are the key properties of (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione?

(2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 663.31 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-amino-3-chloro-5-ethylphenyl)methyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-[4-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 58987925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).