1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

C35H37N7O4 — CID 68989386

IUPAC1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc4c(c3)C(=O)C(=Cc3cn(C)c5nccc(N6CC7CCC(C6)O7)c35)O4)cc2)CC1
InChIInChI=1S/C35H37N7O4/c1-39-13-15-41(16-14-39)25-6-3-23(4-7-25)37-35(44)38-24-5-10-30-28(18-24)33(43)31(46-30)17-22-19-40(2)34-32(22)29(11-12-36-34)42-20-26-8-9-27(21-42)45-26/h3-7,10-12,17-19,26-27H,8-9,13-16,20-21H2,1-2H3,(H2,37,38,44)
InChIKeyVRXPUVHUBDZLPE-UHFFFAOYSA-N
MW619.73 g/mol
LogP4.95
Rot. Bonds5

About 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea

1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 68989386) has the molecular formula C35H37N7O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID68989386
Molecular FormulaC35H37N7O4
Molecular Weight619.73 g/mol
Exact Mass619.29
IUPAC Name1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCN1CCN(c2ccc(NC(=O)Nc3ccc4c(c3)C(=O)C(=Cc3cn(C)c5nccc(N6CC7CCC(C6)O7)c35)O4)cc2)CC1
InChIInChI=1S/C35H37N7O4/c1-39-13-15-41(16-14-39)25-6-3-23(4-7-25)37-35(44)38-24-5-10-30-28(18-24)33(43)31(46-30)17-22-19-40(2)34-32(22)29(11-12-36-34)42-20-26-8-9-27(21-42)45-26/h3-7,10-12,17-19,26-27H,8-9,13-16,20-21H2,1-2H3,(H2,37,38,44)
InChIKeyVRXPUVHUBDZLPE-UHFFFAOYSA-N
XLogP4.95
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.73
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea (CID 68989386) is 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is CN1CCN(c2ccc(NC(=O)Nc3ccc4c(c3)C(=O)C(=Cc3cn(C)c5nccc(N6CC7CCC(C6)O7)c35)O4)cc2)CC1.
What is the InChIKey of 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is VRXPUVHUBDZLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O4/c1-39-13-15-41(16-14-39)25-6-3-23(4-7-25)37-35(44)38-24-5-10-30-28(18-24)33(43)31(46-30)17-22-19-40(2)34-32(22)29(11-12-36-34)42-20-26-8-9-27(21-42)45-26/h3-7,10-12,17-19,26-27H,8-9,13-16,20-21H2,1-2H3,(H2,37,38,44).
What are the key properties of 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea?
1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 619.73 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 68989386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).