3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H51N11O7 — CID 177149952

IUPAC3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CC(=O)N6CCN(c7nc(C8=C(c9c[nH]c%10ccccc9%10)C(=O)NC8=O)c8ccccc8n7)CC6)CC5)CC4)cc3C2O)C(=O)N1
InChIInChI=1S/C49H51N11O7/c61-39-12-11-38(44(63)52-39)60-47(66)32-10-9-30(25-34(32)48(60)67)57-19-17-56(18-20-57)27-29-13-15-55(16-14-29)28-40(62)58-21-23-59(24-22-58)49-51-37-8-4-2-6-33(37)43(53-49)42-41(45(64)54-46(42)65)35-26-50-36-7-3-1-5-31(35)36/h1-10,25-26,29,38,48,50,67H,11-24,27-28H2,(H,52,61,63)(H,54,64,65)
InChIKeyOJOUHOBFAZONKX-UHFFFAOYSA-N
MW906.02 g/mol
LogP2.11
Rot. Bonds9

About 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177149952) has the molecular formula C49H51N11O7 and a molecular weight of 906.02 g/mol. Its IUPAC name is 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177149952
Molecular FormulaC49H51N11O7
Molecular Weight906.02 g/mol
Exact Mass905.40
IUPAC Name3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CC(=O)N6CCN(c7nc(C8=C(c9c[nH]c%10ccccc9%10)C(=O)NC8=O)c8ccccc8n7)CC6)CC5)CC4)cc3C2O)C(=O)N1
InChIInChI=1S/C49H51N11O7/c61-39-12-11-38(44(63)52-39)60-47(66)32-10-9-30(25-34(32)48(60)67)57-19-17-56(18-20-57)27-29-13-15-55(16-14-29)28-40(62)58-21-23-59(24-22-58)49-51-37-8-4-2-6-33(37)43(53-49)42-41(45(64)54-46(42)65)35-26-50-36-7-3-1-5-31(35)36/h1-10,25-26,29,38,48,50,67H,11-24,27-28H2,(H,52,61,63)(H,54,64,65)
InChIKeyOJOUHOBFAZONKX-UHFFFAOYSA-N
XLogP2.11
TPSA207.72 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.02
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177149952) is 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CC(=O)N6CCN(c7nc(C8=C(c9c[nH]c%10ccccc9%10)C(=O)NC8=O)c8ccccc8n7)CC6)CC5)CC4)cc3C2O)C(=O)N1.
What is the InChIKey of 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OJOUHOBFAZONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N11O7/c61-39-12-11-38(44(63)52-39)60-47(66)32-10-9-30(25-34(32)48(60)67)57-19-17-56(18-20-57)27-29-13-15-55(16-14-29)28-40(62)58-21-23-59(24-22-58)49-51-37-8-4-2-6-33(37)43(53-49)42-41(45(64)54-46(42)65)35-26-50-36-7-3-1-5-31(35)36/h1-10,25-26,29,38,48,50,67H,11-24,27-28H2,(H,52,61,63)(H,54,64,65).
What are the key properties of 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 906.02 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-6-[4-[[1-[2-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177149952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).