[1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C33H45N5O4 — CID 67302371

About [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67302371) has the molecular formula C33H45N5O4 and a molecular weight of 575.75 g/mol. Its IUPAC name is [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67302371
• Molecular Formula: C33H45N5O4
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.35
• IUPAC Name: [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(C)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)c1
• InChI: InChI=1S/C33H45N5O4/c1-23-19-24(2)21-25(20-23)22-30(31(39)36-14-10-27(11-15-36)35(3)4)42-33(41)37-16-12-28(13-17-37)38-18-9-26-7-5-6-8-29(26)34-32(38)40/h5-8,19-21,27-28,30H,9-18,22H2,1-4H3,(H,34,40)
• InChIKey: FPVDVHHRBVFOFM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67302371) is [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(C)cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)c1.

What is the InChIKey of [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is FPVDVHHRBVFOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O4/c1-23-19-24(2)21-25(20-23)22-30(31(39)36-14-10-27(11-15-36)35(3)4)42-33(41)37-16-12-28(13-17-37)38-18-9-26-7-5-6-8-29(26)34-32(38)40/h5-8,19-21,27-28,30H,9-18,22H2,1-4H3,(H,34,40).

What are the key properties of [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(dimethylamino)piperidin-1-yl]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67302371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).