[(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

C42H63N7O7 — CID 158574893

About [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane

[(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (PubChem CID 158574893) has the molecular formula C42H63N7O7 and a molecular weight of 778.01 g/mol. Its IUPAC name is [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• PubChem CID: 158574893
• Molecular Formula: C42H63N7O7
• Molecular Weight: 778.01 g/mol
• Exact Mass: 777.48
• IUPAC Name: [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane
• SMILES: C.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)OCCN(C)C)CC3)CC2)cc(C)c1O
• InChI: InChI=1S/C41H59N7O7.CH4/c1-29-25-31(26-30(2)38(29)50)27-36(55-41(53)47-16-12-34(13-17-47)48-18-9-32-7-5-6-8-35(32)42-40(48)52)39(51)46-21-19-45(20-22-46)33-10-14-44(15-11-33)28-37(49)54-24-23-43(3)4;/h5-8,25-26,33-34,36,50H,9-24,27-28H2,1-4H3,(H,42,52);1H4/t36-;/m1./s1
• InChIKey: HSNQHURWZUEBIX-SKRAEFHRSA-N
• XLogP: 3.96
• TPSA: 138.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.01
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane (CID 158574893) is [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane.

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

The canonical SMILES for [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is C.Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(CC(=O)OCCN(C)C)CC3)CC2)cc(C)c1O.

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

The InChIKey is HSNQHURWZUEBIX-SKRAEFHRSA-N. The full InChI is InChI=1S/C41H59N7O7.CH4/c1-29-25-31(26-30(2)38(29)50)27-36(55-41(53)47-16-12-34(13-17-47)48-18-9-32-7-5-6-8-35(32)42-40(48)52)39(51)46-21-19-45(20-22-46)33-10-14-44(15-11-33)28-37(49)54-24-23-43(3)4;/h5-8,25-26,33-34,36,50H,9-24,27-28H2,1-4H3,(H,42,52);1H4/t36-;/m1./s1.

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

[(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane has a molecular weight of 778.01 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[1-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]piperidin-4-yl]piperazin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 158574893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).