5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one

C56H78N10O4 — CID 177354815

About 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one

5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one (PubChem CID 177354815) has the molecular formula C56H78N10O4 and a molecular weight of 955.31 g/mol. Its IUPAC name is 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one.

Molecular Properties

• Compound Name: 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one
• PubChem CID: 177354815
• Molecular Formula: C56H78N10O4
• Molecular Weight: 955.31 g/mol
• Exact Mass: 954.62
• IUPAC Name: 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one
• SMILES: CC.CCC1CN(Cc2ccc3[nH]c(=O)n(C)c3c2)CCN1CC1CCN(C(=O)c2ccc(C3CCN(C(C)/C(C)=C/c4c(-c5ccc(N)nc5)ccnc4C)CC3)cc2)CC1.O=C1CCCCON1
• InChI: InChI=1S/C49H63N9O2.C5H9NO2.C2H6/c1-6-42-32-55(30-37-7-13-45-46(28-37)54(5)49(60)53-45)25-26-58(42)31-36-16-21-57(22-17-36)48(59)40-10-8-38(9-11-40)39-18-23-56(24-19-39)35(4)33(2)27-44-34(3)51-20-15-43(44)41-12-14-47(50)52-29-41;7-5-3-1-2-4-8-6-5;1-2/h7-15,20,27-29,35-36,39,42H,6,16-19,21-26,30-32H2,1-5H3,(H2,50,52)(H,53,60);1-4H2,(H,6,7);1-2H3/b33-27+
• InChIKey: JUKJCFZVUWVMRM-KTDDBTQISA-N
• XLogP: 8.58
• TPSA: 157.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.31
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one?

The IUPAC name of 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one (CID 177354815) is 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one.

What is the SMILES notation for 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one?

The canonical SMILES for 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one is CC.CCC1CN(Cc2ccc3[nH]c(=O)n(C)c3c2)CCN1CC1CCN(C(=O)c2ccc(C3CCN(C(C)/C(C)=C/c4c(-c5ccc(N)nc5)ccnc4C)CC3)cc2)CC1.O=C1CCCCON1.

What is the InChIKey of 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one?

The InChIKey is JUKJCFZVUWVMRM-KTDDBTQISA-N. The full InChI is InChI=1S/C49H63N9O2.C5H9NO2.C2H6/c1-6-42-32-55(30-37-7-13-45-46(28-37)54(5)49(60)53-45)25-26-58(42)31-36-16-21-57(22-17-36)48(59)40-10-8-38(9-11-40)39-18-23-56(24-19-39)35(4)33(2)27-44-34(3)51-20-15-43(44)41-12-14-47(50)52-29-41;7-5-3-1-2-4-8-6-5;1-2/h7-15,20,27-29,35-36,39,42H,6,16-19,21-26,30-32H2,1-5H3,(H2,50,52)(H,53,60);1-4H2,(H,6,7);1-2H3/b33-27+;;.

What are the key properties of 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one?

5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one has a molecular weight of 955.31 g/mol, XLogP of 8.58, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[1-[4-[1-[(E)-4-[4-(6-amino-3-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-ethylpiperazin-1-yl]methyl]-3-methyl-1H-benzimidazol-2-one;ethane;oxazepan-3-one is sourced from PubChem (CID 177354815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).