2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione

C45H48N6O6 — CID 167587605

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCCCOCCCCN4CC5(CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H48N6O6/c1-29-7-13-39(42(52)48-29)51-43(53)35-12-10-32(22-36(35)44(51)54)56-20-6-5-19-55-18-4-3-17-50-27-45(28-50)23-33(24-45)57-41-14-9-31(25-47-41)30-8-11-34-37-26-46-16-15-38(37)49(2)40(34)21-30/h8-12,14-16,21-22,25-26,33,39H,1,3-7,13,17-20,23-24,27-28H2,2H3,(H,48,52)
InChIKeyVXRCXABAUKSOQC-UHFFFAOYSA-N
MW768.91 g/mol
LogP6.68
Rot. Bonds15

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione (PubChem CID 167587605) has the molecular formula C45H48N6O6 and a molecular weight of 768.91 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione
PubChem CID167587605
Molecular FormulaC45H48N6O6
Molecular Weight768.91 g/mol
Exact Mass768.36
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCCCOCCCCN4CC5(CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H48N6O6/c1-29-7-13-39(42(52)48-29)51-43(53)35-12-10-32(22-36(35)44(51)54)56-20-6-5-19-55-18-4-3-17-50-27-45(28-50)23-33(24-45)57-41-14-9-31(25-47-41)30-8-11-34-37-26-46-16-15-38(37)49(2)40(34)21-30/h8-12,14-16,21-22,25-26,33,39H,1,3-7,13,17-20,23-24,27-28H2,2H3,(H,48,52)
InChIKeyVXRCXABAUKSOQC-UHFFFAOYSA-N
XLogP6.68
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 56.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione (CID 167587605) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCCCOCCCCN4CC5(CC(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-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione?
The InChIKey is VXRCXABAUKSOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O6/c1-29-7-13-39(42(52)48-29)51-43(53)35-12-10-32(22-36(35)44(51)54)56-20-6-5-19-55-18-4-3-17-50-27-45(28-50)23-33(24-45)57-41-14-9-31(25-47-41)30-8-11-34-37-26-46-16-15-38(37)49(2)40(34)21-30/h8-12,14-16,21-22,25-26,33,39H,1,3-7,13,17-20,23-24,27-28H2,2H3,(H,48,52).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione has a molecular weight of 768.91 g/mol, XLogP of 6.68, 15 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-[4-[4-[6-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]-2-azaspiro[3.3]heptan-2-yl]butoxy]butoxy]isoindole-1,3-dione is sourced from PubChem (CID 167587605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).