2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione

C45H43N5O7 — CID 167653420

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCOCC#CC4CC(COC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H43N5O7/c1-27-5-11-40(43(51)48-27)50-44(52)36-10-8-32(23-37(36)45(50)53)55-17-16-54-15-3-4-28-18-29(19-28)26-56-33-21-34(22-33)57-42-12-7-31(24-47-42)30-6-9-35-38-25-46-14-13-39(38)49(2)41(35)20-30/h6-10,12-14,20,23-25,28-29,33-34,40H,1,5,11,15-19,21-22,26H2,2H3,(H,48,51)
InChIKeyKQPUCSLZRCMDJP-UHFFFAOYSA-N
MW765.87 g/mol
LogP6.23
Rot. Bonds12

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione (PubChem CID 167653420) has the molecular formula C45H43N5O7 and a molecular weight of 765.87 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
PubChem CID167653420
Molecular FormulaC45H43N5O7
Molecular Weight765.87 g/mol
Exact Mass765.32
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCOCC#CC4CC(COC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H43N5O7/c1-27-5-11-40(43(51)48-27)50-44(52)36-10-8-32(23-37(36)45(50)53)55-17-16-54-15-3-4-28-18-29(19-28)26-56-33-21-34(22-33)57-42-12-7-31(24-47-42)30-6-9-35-38-25-46-14-13-39(38)49(2)41(35)20-30/h6-10,12-14,20,23-25,28-29,33-34,40H,1,5,11,15-19,21-22,26H2,2H3,(H,48,51)
InChIKeyKQPUCSLZRCMDJP-UHFFFAOYSA-N
XLogP6.23
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.87
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione (CID 167653420) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCOCC#CC4CC(COC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is KQPUCSLZRCMDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N5O7/c1-27-5-11-40(43(51)48-27)50-44(52)36-10-8-32(23-37(36)45(50)53)55-17-16-54-15-3-4-28-18-29(19-28)26-56-33-21-34(22-33)57-42-12-7-31(24-47-42)30-6-9-35-38-25-46-14-13-39(38)49(2)41(35)20-30/h6-10,12-14,20,23-25,28-29,33-34,40H,1,5,11,15-19,21-22,26H2,2H3,(H,48,51).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 765.87 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[2-[3-[3-[[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxymethyl]cyclobutyl]prop-2-ynoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 167653420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).