3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one

C57H68N14O7 — CID 154938168

IUPAC3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(-c3nc(C(CO)N4CCN(CC/N=C/C5=C(O)CC(c6ccc(-c7ncnc8nc[nH]c78)cc6)CC5=O)CC4)nc4c3ncn4C3CCCCO3)cc2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C57H68N14O7/c72-25-24-69-18-16-67(17-19-69)14-12-58-31-43-48(76)29-42(30-49(43)77)38-6-10-40(11-7-38)52-54-57(71(36-64-54)50-3-1-2-26-78-50)66-55(65-52)45(33-73)70-22-20-68(21-23-70)15-13-59-32-44-46(74)27-41(28-47(44)75)37-4-8-39(9-5-37)51-53-56(62-34-60-51)63-35-61-53/h4-11,31-32,34-36,41-42,45,50,72-74,76H,1-3,12-30,33H2,(H,60,61,62,63)/b58-31+,59-32+
InChIKeyVGMJDDRXYDZDKM-SUCZQPDNSA-N
MW1061.26 g/mol
LogP5.15
Rot. Bonds18

About 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one

3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one (PubChem CID 154938168) has the molecular formula C57H68N14O7 and a molecular weight of 1061.26 g/mol. Its IUPAC name is 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one
PubChem CID154938168
Molecular FormulaC57H68N14O7
Molecular Weight1061.26 g/mol
Exact Mass1060.54
IUPAC Name3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one
SMILESO=C1CC(c2ccc(-c3nc(C(CO)N4CCN(CC/N=C/C5=C(O)CC(c6ccc(-c7ncnc8nc[nH]c78)cc6)CC5=O)CC4)nc4c3ncn4C3CCCCO3)cc2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1
InChIInChI=1S/C57H68N14O7/c72-25-24-69-18-16-67(17-19-69)14-12-58-31-43-48(76)29-42(30-49(43)77)38-6-10-40(11-7-38)52-54-57(71(36-64-54)50-3-1-2-26-78-50)66-55(65-52)45(33-73)70-22-20-68(21-23-70)15-13-59-32-44-46(74)27-41(28-47(44)75)37-4-8-39(9-5-37)51-53-56(62-34-60-51)63-35-61-53/h4-11,31-32,34-36,41-42,45,50,72-74,76H,1-3,12-30,33H2,(H,60,61,62,63)/b58-31+,59-32+
InChIKeyVGMJDDRXYDZDKM-SUCZQPDNSA-N
XLogP5.15
TPSA260.03 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.26
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one (CID 154938168) is 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one is O=C1CC(c2ccc(-c3nc(C(CO)N4CCN(CC/N=C/C5=C(O)CC(c6ccc(-c7ncnc8nc[nH]c78)cc6)CC5=O)CC4)nc4c3ncn4C3CCCCO3)cc2)CC(O)=C1/C=N/CCN1CCN(CCO)CC1.
What is the InChIKey of 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one?
The InChIKey is VGMJDDRXYDZDKM-SUCZQPDNSA-N. The full InChI is InChI=1S/C57H68N14O7/c72-25-24-69-18-16-67(17-19-69)14-12-58-31-43-48(76)29-42(30-49(43)77)38-6-10-40(11-7-38)52-54-57(71(36-64-54)50-3-1-2-26-78-50)66-55(65-52)45(33-73)70-22-20-68(21-23-70)15-13-59-32-44-46(74)27-41(28-47(44)75)37-4-8-39(9-5-37)51-53-56(62-34-60-51)63-35-61-53/h4-11,31-32,34-36,41-42,45,50,72-74,76H,1-3,12-30,33H2,(H,60,61,62,63)/b58-31+,59-32+.
What are the key properties of 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one?
3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one has a molecular weight of 1061.26 g/mol, XLogP of 5.15, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-[4-[2-hydroxy-1-[6-[4-[3-hydroxy-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-oxocyclohex-3-en-1-yl]phenyl]-9-(oxan-2-yl)purin-2-yl]ethyl]piperazin-1-yl]ethyliminomethyl]-5-[4-(7H-purin-6-yl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 154938168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).