2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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

C38H53N5O3 — CID 10394211

About 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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

2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 10394211) has the molecular formula C38H53N5O3 and a molecular weight of 627.87 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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: 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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: 10394211
• Molecular Formula: C38H53N5O3
• Molecular Weight: 627.87 g/mol
• Exact Mass: 627.41
• IUPAC Name: 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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: Cc1ccc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc1C
• InChI: InChI=1S/C38H53N5O3/c1-27-8-9-29(24-28(27)2)25-33(37(45)42-19-12-31(13-20-42)30-10-17-40(3)18-11-30)26-36(44)41-21-15-34(16-22-41)43-23-14-32-6-4-5-7-35(32)39-38(43)46/h4-9,24,30-31,33-34H,10-23,25-26H2,1-3H3,(H,39,46)
• InChIKey: UNUGBZYXCJPWKS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.87
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 10394211) is 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 Cc1ccc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc1C.

What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 UNUGBZYXCJPWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O3/c1-27-8-9-29(24-28(27)2)25-33(37(45)42-19-12-31(13-20-42)30-10-17-40(3)18-11-30)26-36(44)41-21-15-34(16-22-41)43-23-14-32-6-4-5-7-35(32)39-38(43)46/h4-9,24,30-31,33-34H,10-23,25-26H2,1-3H3,(H,39,46).

What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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?

2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 627.87 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethylphenyl)methyl]-1-[4-(1-methylpiperidin-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 10394211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).