7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide

C43H53N9O6 — CID 91154385

IUPAC7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide
SMILESCN1CCN(CCNC(=O)CC=CCCC(C#N)C(=O)NCCN2CCN(c3cc(O)n(-c4ccc(Cc5ccc(N6C(=O)C=CC6=O)cc5)cc4)c3O)CC2)CC1
InChIInChI=1S/C43H53N9O6/c1-47-21-23-48(24-22-47)19-17-45-38(53)6-4-2-3-5-34(31-44)42(57)46-18-20-49-25-27-50(28-26-49)37-30-41(56)52(43(37)58)36-13-9-33(10-14-36)29-32-7-11-35(12-8-32)51-39(54)15-16-40(51)55/h2,4,7-16,30,34,56,58H,3,5-6,17-29H2,1H3,(H,45,53)(H,46,57)
InChIKeyRHKIWRQMJYSVRJ-UHFFFAOYSA-N
MW791.95 g/mol
LogP2.38
Rot. Bonds17

About 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide

7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide (PubChem CID 91154385) has the molecular formula C43H53N9O6 and a molecular weight of 791.95 g/mol. Its IUPAC name is 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide.

Molecular Properties

Compound Name7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide
PubChem CID91154385
Molecular FormulaC43H53N9O6
Molecular Weight791.95 g/mol
Exact Mass791.41
IUPAC Name7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide
SMILESCN1CCN(CCNC(=O)CC=CCCC(C#N)C(=O)NCCN2CCN(c3cc(O)n(-c4ccc(Cc5ccc(N6C(=O)C=CC6=O)cc5)cc4)c3O)CC2)CC1
InChIInChI=1S/C43H53N9O6/c1-47-21-23-48(24-22-47)19-17-45-38(53)6-4-2-3-5-34(31-44)42(57)46-18-20-49-25-27-50(28-26-49)37-30-41(56)52(43(37)58)36-13-9-33(10-14-36)29-32-7-11-35(12-8-32)51-39(54)15-16-40(51)55/h2,4,7-16,30,34,56,58H,3,5-6,17-29H2,1H3,(H,45,53)(H,46,57)
InChIKeyRHKIWRQMJYSVRJ-UHFFFAOYSA-N
XLogP2.38
TPSA177.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide?
The IUPAC name of 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide (CID 91154385) is 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide.
What is the SMILES notation for 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide?
The canonical SMILES for 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide is CN1CCN(CCNC(=O)CC=CCCC(C#N)C(=O)NCCN2CCN(c3cc(O)n(-c4ccc(Cc5ccc(N6C(=O)C=CC6=O)cc5)cc4)c3O)CC2)CC1.
What is the InChIKey of 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide?
The InChIKey is RHKIWRQMJYSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N9O6/c1-47-21-23-48(24-22-47)19-17-45-38(53)6-4-2-3-5-34(31-44)42(57)46-18-20-49-25-27-50(28-26-49)37-30-41(56)52(43(37)58)36-13-9-33(10-14-36)29-32-7-11-35(12-8-32)51-39(54)15-16-40(51)55/h2,4,7-16,30,34,56,58H,3,5-6,17-29H2,1H3,(H,45,53)(H,46,57).
What are the key properties of 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide?
7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide has a molecular weight of 791.95 g/mol, XLogP of 2.38, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N'-[2-[4-[1-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]-2,5-dihydroxypyrrol-3-yl]piperazin-1-yl]ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oct-3-enediamide is sourced from PubChem (CID 91154385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).