(2R)-3-(3-chloro-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

C36H51ClN6O5 — CID 161186990

About (2R)-3-(3-chloro-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-chloro-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 161186990) has the molecular formula C36H51ClN6O5 and a molecular weight of 683.29 g/mol. Its IUPAC name is (2R)-3-(3-chloro-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-chloro-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: 161186990
• Molecular Formula: C36H51ClN6O5
• Molecular Weight: 683.29 g/mol
• Exact Mass: 682.36
• IUPAC Name: (2R)-3-(3-chloro-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](Cc1ccc(O)c(Cl)c1)C(=O)N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C20H30ClN3O2.C16H21N3O3/c1-15(13-16-3-4-19(25)18(21)14-16)20(26)24-7-5-17(6-8-24)23-11-9-22(2)10-12-23;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/h3-4,14-15,17,25H,5-13H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t15-;/m1./s1
• InChIKey: UTFDSLWEXPCEAP-XFULWGLBSA-N
• XLogP: 4.77
• TPSA: 108.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.29
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chloro-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-chloro-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 161186990) is (2R)-3-(3-chloro-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-chloro-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-chloro-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](Cc1ccc(O)c(Cl)c1)C(=O)N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of (2R)-3-(3-chloro-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 UTFDSLWEXPCEAP-XFULWGLBSA-N. The full InChI is InChI=1S/C20H30ClN3O2.C16H21N3O3/c1-15(13-16-3-4-19(25)18(21)14-16)20(26)24-7-5-17(6-8-24)23-11-9-22(2)10-12-23;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/h3-4,14-15,17,25H,5-13H2,1-2H3;2-5,13H,6-11H2,1H3,(H,17,20)/t15-;/m1./s1.

What are the key properties of (2R)-3-(3-chloro-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-chloro-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 683.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3-chloro-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 161186990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).