(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione

C34H46ClN7O3 — CID 59814527

About (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione

(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 59814527) has the molecular formula C34H46ClN7O3 and a molecular weight of 636.24 g/mol. Its IUPAC name is (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 59814527
• Molecular Formula: C34H46ClN7O3
• Molecular Weight: 636.24 g/mol
• Exact Mass: 635.34
• IUPAC Name: (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc(Cl)c1N
• InChI: InChI=1S/C34H46ClN7O3/c1-23-18-24(20-29(35)32(23)36)19-26(33(44)41-14-6-27(7-15-41)39-16-10-37-11-17-39)21-31(43)40-12-8-28(9-13-40)42-22-25-4-2-3-5-30(25)38-34(42)45/h2-5,18,20,26-28,37H,6-17,19,21-22,36H2,1H3,(H,38,45)/t26-/m0/s1
• InChIKey: YILDWIWGQWJLAD-SANMLTNESA-N
• XLogP: 3.71
• TPSA: 114.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.24
LogP ≤ 5	3.71
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-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 59814527) is (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCNCC3)CC2)cc(Cl)c1N.

What is the InChIKey of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is YILDWIWGQWJLAD-SANMLTNESA-N. The full InChI is InChI=1S/C34H46ClN7O3/c1-23-18-24(20-29(35)32(23)36)19-26(33(44)41-14-6-27(7-15-41)39-16-10-37-11-17-39)21-31(43)40-12-8-28(9-13-40)42-22-25-4-2-3-5-30(25)38-34(42)45/h2-5,18,20,26-28,37H,6-17,19,21-22,36H2,1H3,(H,38,45)/t26-/m0/s1.

What are the key properties of (2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione?

(2S)-2-[(4-amino-3-chloro-5-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 636.24 g/mol, XLogP of 3.71, 7 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-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 59814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).