2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

C55H68N10O8 — CID 146839577

IUPAC2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(CCOCCOCCOCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C55H68N10O8/c1-61-21-23-63(24-22-61)35-38-11-15-40(16-12-38)41-17-13-39(14-18-41)37-73-49-10-4-8-46(49)59-53(67)45-32-43(33-57-52(45)56)44-34-58-64(36-44)25-27-71-29-31-72-30-28-70-26-5-7-42-6-3-9-47-51(42)62(2)55(69)65(47)48-19-20-50(66)60-54(48)68/h3,6,9,11-18,32-34,36,46,48-49H,4-5,7-8,10,19-31,35,37H2,1-2H3,(H2,56,57)(H,59,67)(H,60,66,68)/t46-,48?,49-/m0/s1
InChIKeySFUAKQICJRVENL-IRSBPWGHSA-N
MW997.21 g/mol
LogP5.12
Rot. Bonds23

About 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide

2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (PubChem CID 146839577) has the molecular formula C55H68N10O8 and a molecular weight of 997.21 g/mol. Its IUPAC name is 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
PubChem CID146839577
Molecular FormulaC55H68N10O8
Molecular Weight997.21 g/mol
Exact Mass996.52
IUPAC Name2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(CCOCCOCCOCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C55H68N10O8/c1-61-21-23-63(24-22-61)35-38-11-15-40(16-12-38)41-17-13-39(14-18-41)37-73-49-10-4-8-46(49)59-53(67)45-32-43(33-57-52(45)56)44-34-58-64(36-44)25-27-71-29-31-72-30-28-70-26-5-7-42-6-3-9-47-51(42)62(2)55(69)65(47)48-19-20-50(66)60-54(48)68/h3,6,9,11-18,32-34,36,46,48-49H,4-5,7-8,10,19-31,35,37H2,1-2H3,(H2,56,57)(H,59,67)(H,60,66,68)/t46-,48?,49-/m0/s1
InChIKeySFUAKQICJRVENL-IRSBPWGHSA-N
XLogP5.12
TPSA202.33 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.21
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide (CID 146839577) is 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(CCOCCOCCOCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)c5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
The InChIKey is SFUAKQICJRVENL-IRSBPWGHSA-N. The full InChI is InChI=1S/C55H68N10O8/c1-61-21-23-63(24-22-61)35-38-11-15-40(16-12-38)41-17-13-39(14-18-41)37-73-49-10-4-8-46(49)59-53(67)45-32-43(33-57-52(45)56)44-34-58-64(36-44)25-27-71-29-31-72-30-28-70-26-5-7-42-6-3-9-47-51(42)62(2)55(69)65(47)48-19-20-50(66)60-54(48)68/h3,6,9,11-18,32-34,36,46,48-49H,4-5,7-8,10,19-31,35,37H2,1-2H3,(H2,56,57)(H,59,67)(H,60,66,68)/t46-,48?,49-/m0/s1.
What are the key properties of 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide?
2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide has a molecular weight of 997.21 g/mol, XLogP of 5.12, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]pyridine-3-carboxamide is sourced from PubChem (CID 146839577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).