1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea

C33H33N7O5 — CID 46884019

About 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea

1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea (PubChem CID 46884019) has the molecular formula C33H33N7O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea
• PubChem CID: 46884019
• Molecular Formula: C33H33N7O5
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.25
• IUPAC Name: 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea
• SMILES: Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
• InChI: InChI=1S/C33H33N7O5/c1-38-17-20(30-26(8-9-34-32(30)38)40-18-23-4-5-24(19-40)44-23)14-28-31(41)25-15-21(2-6-27(25)45-28)36-33(42)37-22-3-7-29(35-16-22)39-10-12-43-13-11-39/h2-3,6-9,14-17,23-24H,4-5,10-13,18-19H2,1H3,(H2,36,37,42)/b28-14-
• InChIKey: USHQLFYWHWDLTR-MUXKCCDJSA-N
• XLogP: 4.43
• TPSA: 123.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea?

The IUPAC name of 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea (CID 46884019) is 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea.

What is the SMILES notation for 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea?

The canonical SMILES for 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea is Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21.

What is the InChIKey of 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea?

The InChIKey is USHQLFYWHWDLTR-MUXKCCDJSA-N. The full InChI is InChI=1S/C33H33N7O5/c1-38-17-20(30-26(8-9-34-32(30)38)40-18-23-4-5-24(19-40)44-23)14-28-31(41)25-15-21(2-6-27(25)45-28)36-33(42)37-22-3-7-29(35-16-22)39-10-12-43-13-11-39/h2-3,6-9,14-17,23-24H,4-5,10-13,18-19H2,1H3,(H2,36,37,42)/b28-14-.

What are the key properties of 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea?

1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea has a molecular weight of 607.67 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-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-(6-morpholin-4-yl-3-pyridinyl)urea is sourced from PubChem (CID 46884019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).