(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H50Cl2N6O5 — CID 159778242

About (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 159778242) has the molecular formula C36H50Cl2N6O5 and a molecular weight of 717.74 g/mol. Its IUPAC name is (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 159778242
• Molecular Formula: C36H50Cl2N6O5
• Molecular Weight: 717.74 g/mol
• Exact Mass: 716.32
• IUPAC Name: (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C20H29Cl2N3O2.C16H21N3O3/c1-14(11-15-12-17(21)19(26)18(22)13-15)20(27)25-5-3-16(4-6-25)24-9-7-23(2)8-10-24;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h12-14,16,26H,3-11H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t14-;/m1./s1
• InChIKey: NHAFZFIRTCJSRI-PFEQFJNWSA-N
• XLogP: 5.42
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 159778242) is (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.C[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is NHAFZFIRTCJSRI-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H29Cl2N3O2.C16H21N3O3/c1-14(11-15-12-17(21)19(26)18(22)13-15)20(27)25-5-3-16(4-6-25)24-9-7-23(2)8-10-24;1-22-16(21)18-9-7-13(8-10-18)19-11-6-12-4-2-3-5-14(12)17-15(19)20/h12-14,16,26H,3-11H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t14-;/m1./s1.

What are the key properties of (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 717.74 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159778242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).