N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide

C64H87ClN10O7 — CID 176578203

About N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide

N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (PubChem CID 176578203) has the molecular formula C64H87ClN10O7 and a molecular weight of 1143.92 g/mol. Its IUPAC name is N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• PubChem CID: 176578203
• Molecular Formula: C64H87ClN10O7
• Molecular Weight: 1143.92 g/mol
• Exact Mass: 1142.64
• IUPAC Name: N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
• SMILES: CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CCC(C(=O)N5CCN(c6ncnc7c6[C@H](C)CC7O)CC5)c5ccc(Cl)cc5)CC4)CC3)C3CCCCC3)c2)C1
• InChI: InChI=1S/C64H87ClN10O7/c1-4-82-56-38-53(81-3)20-17-50(56)39-66-40-57(77)75-24-9-14-51(42-75)48-12-8-13-49(37-48)62(78)69-59(47-10-6-5-7-11-47)64(80)74-30-28-71(29-31-74)41-45-21-25-70(26-22-45)27-23-54(46-15-18-52(65)19-16-46)63(79)73-34-32-72(33-35-73)61-58-44(2)36-55(76)60(58)67-43-68-61/h8,12-13,15-20,37-38,43-45,47,51,54-55,59,66,76H,4-7,9-11,14,21-36,39-42H2,1-3H3,(H,69,78)/t44-,51?,54?,55?,59?/m1/s1
• InChIKey: RDDGJSYFMROIEA-RFXXJSQGSA-N
• XLogP: 7.63
• TPSA: 176.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.92
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The IUPAC name of N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide (CID 176578203) is N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide.

What is the SMILES notation for N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The canonical SMILES for N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCCC(c2cccc(C(=O)NC(C(=O)N3CCN(CC4CCN(CCC(C(=O)N5CCN(c6ncnc7c6[C@H](C)CC7O)CC5)c5ccc(Cl)cc5)CC4)CC3)C3CCCCC3)c2)C1.

What is the InChIKey of N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

The InChIKey is RDDGJSYFMROIEA-RFXXJSQGSA-N. The full InChI is InChI=1S/C64H87ClN10O7/c1-4-82-56-38-53(81-3)20-17-50(56)39-66-40-57(77)75-24-9-14-51(42-75)48-12-8-13-49(37-48)62(78)69-59(47-10-6-5-7-11-47)64(80)74-30-28-71(29-31-74)41-45-21-25-70(26-22-45)27-23-54(46-15-18-52(65)19-16-46)63(79)73-34-32-72(33-35-73)61-58-44(2)36-55(76)60(58)67-43-68-61/h8,12-13,15-20,37-38,43-45,47,51,54-55,59,66,76H,4-7,9-11,14,21-36,39-42H2,1-3H3,(H,69,78)/t44-,51?,54?,55?,59?/m1/s1.

What are the key properties of N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide?

N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide has a molecular weight of 1143.92 g/mol, XLogP of 7.63, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176578203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).