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

C29H26N6O4 — CID 44539783

IUPAC1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3C4CCC3COC4)ccnc21
InChIInChI=1S/C29H26N6O4/c1-34-14-17(26-23(8-10-31-28(26)34)35-20-5-6-21(35)16-38-15-20)11-25-27(36)22-12-18(4-7-24(22)39-25)32-29(37)33-19-3-2-9-30-13-19/h2-4,7-14,20-21H,5-6,15-16H2,1H3,(H2,32,33,37)/b25-11-
InChIKeyCMHDLFGNDMVUAI-GATIEOLUSA-N
MW522.57 g/mol
LogP4.60
Rot. Bonds4

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

1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 44539783) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID44539783
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3C4CCC3COC4)ccnc21
InChIInChI=1S/C29H26N6O4/c1-34-14-17(26-23(8-10-31-28(26)34)35-20-5-6-21(35)16-38-15-20)11-25-27(36)22-12-18(4-7-24(22)39-25)32-29(37)33-19-3-2-9-30-13-19/h2-4,7-14,20-21H,5-6,15-16H2,1H3,(H2,32,33,37)/b25-11-
InChIKeyCMHDLFGNDMVUAI-GATIEOLUSA-N
XLogP4.60
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 44539783) is 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3C4CCC3COC4)ccnc21.
What is the InChIKey of 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is CMHDLFGNDMVUAI-GATIEOLUSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-34-14-17(26-23(8-10-31-28(26)34)35-20-5-6-21(35)16-38-15-20)11-25-27(36)22-12-18(4-7-24(22)39-25)32-29(37)33-19-3-2-9-30-13-19/h2-4,7-14,20-21H,5-6,15-16H2,1H3,(H2,32,33,37)/b25-11-.
What are the key properties of 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 522.57 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[1-methyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 44539783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).