ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C56H71N9O4 — CID 177355073

IUPACethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC.CCCN(CCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CC)c21)CC1CCN(C(=O)c2ccc(C3CCN(C/C(C)=C/c4c(-c5ccc6[nH]ncc6c5)ccnc4C)CC3)cc2)CC1
InChIInChI=1S/C54H65N9O4.C2H6/c1-5-24-59(29-30-62-51-39(6-2)8-7-9-48(51)63(54(62)67)49-16-17-50(64)57-52(49)65)35-38-19-27-61(28-20-38)53(66)42-12-10-40(11-13-42)41-21-25-60(26-22-41)34-36(3)31-46-37(4)55-23-18-45(46)43-14-15-47-44(32-43)33-56-58-47;1-2/h7-15,18,23,31-33,38,41,49H,5-6,16-17,19-22,24-30,34-35H2,1-4H3,(H,56,58)(H,57,64,65);1-2H3/b36-31+;
InChIKeyXJUOOQLZGAKNBH-XKOPUWAESA-N
MW934.24 g/mol
LogP9.16
Rot. Bonds15

About ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177355073) has the molecular formula C56H71N9O4 and a molecular weight of 934.24 g/mol. Its IUPAC name is ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Nameethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177355073
Molecular FormulaC56H71N9O4
Molecular Weight934.24 g/mol
Exact Mass933.56
IUPAC Nameethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC.CCCN(CCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CC)c21)CC1CCN(C(=O)c2ccc(C3CCN(C/C(C)=C/c4c(-c5ccc6[nH]ncc6c5)ccnc4C)CC3)cc2)CC1
InChIInChI=1S/C54H65N9O4.C2H6/c1-5-24-59(29-30-62-51-39(6-2)8-7-9-48(51)63(54(62)67)49-16-17-50(64)57-52(49)65)35-38-19-27-61(28-20-38)53(66)42-12-10-40(11-13-42)41-21-25-60(26-22-41)34-36(3)31-46-37(4)55-23-18-45(46)43-14-15-47-44(32-43)33-56-58-47;1-2/h7-15,18,23,31-33,38,41,49H,5-6,16-17,19-22,24-30,34-35H2,1-4H3,(H,56,58)(H,57,64,65);1-2H3/b36-31+;
InChIKeyXJUOOQLZGAKNBH-XKOPUWAESA-N
XLogP9.16
TPSA141.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.24
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177355073) is ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC.CCCN(CCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CC)c21)CC1CCN(C(=O)c2ccc(C3CCN(C/C(C)=C/c4c(-c5ccc6[nH]ncc6c5)ccnc4C)CC3)cc2)CC1.
What is the InChIKey of ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is XJUOOQLZGAKNBH-XKOPUWAESA-N. The full InChI is InChI=1S/C54H65N9O4.C2H6/c1-5-24-59(29-30-62-51-39(6-2)8-7-9-48(51)63(54(62)67)49-16-17-50(64)57-52(49)65)35-38-19-27-61(28-20-38)53(66)42-12-10-40(11-13-42)41-21-25-60(26-22-41)34-36(3)31-46-37(4)55-23-18-45(46)43-14-15-47-44(32-43)33-56-58-47;1-2/h7-15,18,23,31-33,38,41,49H,5-6,16-17,19-22,24-30,34-35H2,1-4H3,(H,56,58)(H,57,64,65);1-2H3/b36-31+;.
What are the key properties of ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 934.24 g/mol, XLogP of 9.16, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-ethyl-3-[2-[[1-[4-[1-[(E)-3-[4-(1H-indazol-5-yl)-2-methyl-3-pyridinyl]-2-methylprop-2-enyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl-propylamino]ethyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177355073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).