3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C45H46N8O5 — CID 118890750

IUPAC3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCNc3cc(N4CCOCC4)nc(-c4cccc5[nH]ccc45)n3)cc21
InChIInChI=1S/C45H46N8O5/c1-51(2)29-11-14-34-38(25-29)57-39-26-30(52(3)4)12-15-35(39)45(34)36-24-28(10-13-33(36)44(55)58-45)43(54)48-18-6-5-17-47-40-27-41(53-20-22-56-23-21-53)50-42(49-40)32-8-7-9-37-31(32)16-19-46-37/h7-16,19,24-27,46H,5-6,17-18,20-23H2,1-4H3,(H,48,54)(H,47,49,50)
InChIKeyZGEPTOGLQRZURK-UHFFFAOYSA-N
MW778.91 g/mol
LogP6.78
Rot. Bonds11

About 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 118890750) has the molecular formula C45H46N8O5 and a molecular weight of 778.91 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound Name3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID118890750
Molecular FormulaC45H46N8O5
Molecular Weight778.91 g/mol
Exact Mass778.36
IUPAC Name3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCNc3cc(N4CCOCC4)nc(-c4cccc5[nH]ccc45)n3)cc21
InChIInChI=1S/C45H46N8O5/c1-51(2)29-11-14-34-38(25-29)57-39-26-30(52(3)4)12-15-35(39)45(34)36-24-28(10-13-33(36)44(55)58-45)43(54)48-18-6-5-17-47-40-27-41(53-20-22-56-23-21-53)50-42(49-40)32-8-7-9-37-31(32)16-19-46-37/h7-16,19,24-27,46H,5-6,17-18,20-23H2,1-4H3,(H,48,54)(H,47,49,50)
InChIKeyZGEPTOGLQRZURK-UHFFFAOYSA-N
XLogP6.78
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 118890750) is 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCNc3cc(N4CCOCC4)nc(-c4cccc5[nH]ccc45)n3)cc21.
What is the InChIKey of 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is ZGEPTOGLQRZURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N8O5/c1-51(2)29-11-14-34-38(25-29)57-39-26-30(52(3)4)12-15-35(39)45(34)36-24-28(10-13-33(36)44(55)58-45)43(54)48-18-6-5-17-47-40-27-41(53-20-22-56-23-21-53)50-42(49-40)32-8-7-9-37-31(32)16-19-46-37/h7-16,19,24-27,46H,5-6,17-18,20-23H2,1-4H3,(H,48,54)(H,47,49,50).
What are the key properties of 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 778.91 g/mol, XLogP of 6.78, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(dimethylamino)-N-[4-[[2-(1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]amino]butyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 118890750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).