ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate

C76H88N10O7 — CID 118628087

About ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate

ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 118628087) has the molecular formula C76H88N10O7 and a molecular weight of 1253.60 g/mol. Its IUPAC name is ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
• PubChem CID: 118628087
• Molecular Formula: C76H88N10O7
• Molecular Weight: 1253.60 g/mol
• Exact Mass: 1252.68
• IUPAC Name: ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)[C@H](CC)OC(=O)c6cnn(-c7cccc(-c8cccc9c8C(Nc8ccc(C%10CCN(C(=O)[C@@H](O)CC)CC%10)c(CC)c8)CC9)n7)c6CC)CC5)c(CC)c3)CC4)n2)c1CC
• InChI: InChI=1S/C76H88N10O7/c1-8-47-43-53(29-31-55(47)49-35-39-83(40-36-49)73(88)67(87)12-5)79-64-34-28-52-20-16-22-58(72(52)64)62-24-18-26-70(82-62)86-66(11-4)60(46-78-86)76(91)93-68(13-6)74(89)84-41-37-50(38-42-84)56-32-30-54(44-48(56)9-2)80-63-33-27-51-19-15-21-57(71(51)63)61-23-17-25-69(81-61)85-65(10-3)59(45-77-85)75(90)92-14-7/h15-26,29-32,43-46,49-50,63-64,67-68,79-80,87H,8-14,27-28,33-42H2,1-7H3/t63?,64?,67-,68-/m0/s1
• InChIKey: DKWLJQZTFXPJSX-SGWDSUDQSA-N
• XLogP: 13.63
• TPSA: 198.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.60
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate (CID 118628087) is ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)[C@H](CC)OC(=O)c6cnn(-c7cccc(-c8cccc9c8C(Nc8ccc(C%10CCN(C(=O)[C@@H](O)CC)CC%10)c(CC)c8)CC9)n7)c6CC)CC5)c(CC)c3)CC4)n2)c1CC.

What is the InChIKey of ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

The InChIKey is DKWLJQZTFXPJSX-SGWDSUDQSA-N. The full InChI is InChI=1S/C76H88N10O7/c1-8-47-43-53(29-31-55(47)49-35-39-83(40-36-49)73(88)67(87)12-5)79-64-34-28-52-20-16-22-58(72(52)64)62-24-18-26-70(82-62)86-66(11-4)60(46-78-86)76(91)93-68(13-6)74(89)84-41-37-50(38-42-84)56-32-30-54(44-48(56)9-2)80-63-33-27-51-19-15-21-57(71(51)63)61-23-17-25-69(81-61)85-65(10-3)59(45-77-85)75(90)92-14-7/h15-26,29-32,43-46,49-50,63-64,67-68,79-80,87H,8-14,27-28,33-42H2,1-7H3/t63?,64?,67-,68-/m0/s1.

What are the key properties of ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate?

ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 1253.60 g/mol, XLogP of 13.63, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-[5-ethyl-1-[6-[3-[3-ethyl-4-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carbonyl]oxybutanoyl]piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 118628087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).