1-ethyl-3-[(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]urea

C26H27N5O4 — CID 46883989

IUPAC1-ethyl-3-[(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]urea
SMILESCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIInChI=1S/C26H27N5O4/c1-3-27-26(33)29-16-4-7-21-19(11-16)24(32)22(35-21)10-15-12-30(2)25-23(15)20(8-9-28-25)31-13-17-5-6-18(14-31)34-17/h4,7-12,17-18H,3,5-6,13-14H2,1-2H3,(H2,27,29,33)/b22-10-
InChIKeyAXZVGDDKFLBKAN-YVNNLAQVSA-N
MW473.53 g/mol
LogP3.70
Rot. Bonds4

About 1-ethyl-3-[(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]urea

1-ethyl-3-[(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]urea (PubChem CID 46883989) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-ethyl-3-[(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]urea.

Molecular Properties

Compound Name1-ethyl-3-[(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]urea
PubChem CID46883989
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name1-ethyl-3-[(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]urea
SMILESCCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIInChI=1S/C26H27N5O4/c1-3-27-26(33)29-16-4-7-21-19(11-16)24(32)22(35-21)10-15-12-30(2)25-23(15)20(8-9-28-25)31-13-17-5-6-18(14-31)34-17/h4,7-12,17-18H,3,5-6,13-14H2,1-2H3,(H2,27,29,33)/b22-10-
InChIKeyAXZVGDDKFLBKAN-YVNNLAQVSA-N
XLogP3.70
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(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]urea?
The IUPAC name of 1-ethyl-3-[(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]urea (CID 46883989) is 1-ethyl-3-[(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]urea.
What is the SMILES notation for 1-ethyl-3-[(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]urea?
The canonical SMILES for 1-ethyl-3-[(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]urea is CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2.
What is the InChIKey of 1-ethyl-3-[(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]urea?
The InChIKey is AXZVGDDKFLBKAN-YVNNLAQVSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-3-27-26(33)29-16-4-7-21-19(11-16)24(32)22(35-21)10-15-12-30(2)25-23(15)20(8-9-28-25)31-13-17-5-6-18(14-31)34-17/h4,7-12,17-18H,3,5-6,13-14H2,1-2H3,(H2,27,29,33)/b22-10-.
What are the key properties of 1-ethyl-3-[(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]urea?
1-ethyl-3-[(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]urea has a molecular weight of 473.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(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]urea is sourced from PubChem (CID 46883989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).