1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea

C29H29N7O4 — CID 69021490

IUPAC1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea
SMILESCn1cncc1CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIInChI=1S/C29H29N7O4/c1-34-13-17(26-23(7-8-31-28(26)34)36-14-20-4-5-21(15-36)39-20)9-25-27(37)22-10-18(3-6-24(22)40-25)33-29(38)32-12-19-11-30-16-35(19)2/h3,6-11,13,16,20-21H,4-5,12,14-15H2,1-2H3,(H2,32,33,38)
InChIKeySHCGZJFYLSEZGU-UHFFFAOYSA-N
MW539.60 g/mol
LogP3.61
Rot. Bonds5

About 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea

1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea (PubChem CID 69021490) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea
PubChem CID69021490
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea
SMILESCn1cncc1CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIInChI=1S/C29H29N7O4/c1-34-13-17(26-23(7-8-31-28(26)34)36-14-20-4-5-21(15-36)39-20)9-25-27(37)22-10-18(3-6-24(22)40-25)33-29(38)32-12-19-11-30-16-35(19)2/h3,6-11,13,16,20-21H,4-5,12,14-15H2,1-2H3,(H2,32,33,38)
InChIKeySHCGZJFYLSEZGU-UHFFFAOYSA-N
XLogP3.61
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea 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 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea (CID 69021490) is 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea is Cn1cncc1CNC(=O)Nc1ccc2c(c1)C(=O)C(=Cc1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea?
The InChIKey is SHCGZJFYLSEZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-34-13-17(26-23(7-8-31-28(26)34)36-14-20-4-5-21(15-36)39-20)9-25-27(37)22-10-18(3-6-24(22)40-25)33-29(38)32-12-19-11-30-16-35(19)2/h3,6-11,13,16,20-21H,4-5,12,14-15H2,1-2H3,(H2,32,33,38).
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea?
1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea has a molecular weight of 539.60 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]-3-[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]urea is sourced from PubChem (CID 69021490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).