(2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

C36H48N4O5 — CID 143294416

About (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

(2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 143294416) has the molecular formula C36H48N4O5 and a molecular weight of 616.80 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 143294416
• Molecular Formula: C36H48N4O5
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.36
• IUPAC Name: (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: Cc1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCOCC3)CC2)ccc1O
• InChI: InChI=1S/C36H48N4O5/c1-25-22-26(6-7-33(25)41)23-30(35(43)39-15-8-27(9-16-39)28-13-20-45-21-14-28)24-34(42)38-17-11-31(12-18-38)40-19-10-29-4-2-3-5-32(29)37-36(40)44/h2-7,22,27-28,30-31,41H,8-21,23-24H2,1H3,(H,37,44)/t30-/m0/s1
• InChIKey: PKUGCEGOELONLY-PMERELPUSA-N
• XLogP: 5.00
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 143294416) is (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is Cc1cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCOCC3)CC2)ccc1O.

What is the InChIKey of (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is PKUGCEGOELONLY-PMERELPUSA-N. The full InChI is InChI=1S/C36H48N4O5/c1-25-22-26(6-7-33(25)41)23-30(35(43)39-15-8-27(9-16-39)28-13-20-45-21-14-28)24-34(42)38-17-11-31(12-18-38)40-19-10-29-4-2-3-5-32(29)37-36(40)44/h2-7,22,27-28,30-31,41H,8-21,23-24H2,1H3,(H,37,44)/t30-/m0/s1.

What are the key properties of (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

(2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 616.80 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-hydroxy-3-methylphenyl)methyl]-1-[4-(oxan-4-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 143294416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).