1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C35H37N7O5 — CID 69026158

IUPAC1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCC1CN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC(C)O1
InChIInChI=1S/C35H37N7O5/c1-21-18-42(19-22(2)46-21)34(44)23-9-13-41(14-10-23)28-8-12-37-33-31(28)24(20-40(33)3)15-30-32(43)27-16-25(6-7-29(27)47-30)38-35(45)39-26-5-4-11-36-17-26/h4-8,11-12,15-17,20-23H,9-10,13-14,18-19H2,1-3H3,(H2,38,39,45)/b30-15-
InChIKeyQJZFZMYLWQGIGZ-MNDYBZJGSA-N
MW635.73 g/mol
LogP5.08
Rot. Bonds5

About 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 69026158) has the molecular formula C35H37N7O5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID69026158
Molecular FormulaC35H37N7O5
Molecular Weight635.73 g/mol
Exact Mass635.29
IUPAC Name1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
SMILESCC1CN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC(C)O1
InChIInChI=1S/C35H37N7O5/c1-21-18-42(19-22(2)46-21)34(44)23-9-13-41(14-10-23)28-8-12-37-33-31(28)24(20-40(33)3)15-30-32(43)27-16-25(6-7-29(27)47-30)38-35(45)39-26-5-4-11-36-17-26/h4-8,11-12,15-17,20-23H,9-10,13-14,18-19H2,1-3H3,(H2,38,39,45)/b30-15-
InChIKeyQJZFZMYLWQGIGZ-MNDYBZJGSA-N
XLogP5.08
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[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-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 69026158) is 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[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-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is CC1CN(C(=O)C2CCN(c3ccnc4c3c(/C=C3\Oc5ccc(NC(=O)Nc6cccnc6)cc5C3=O)cn4C)CC2)CC(C)O1.
What is the InChIKey of 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is QJZFZMYLWQGIGZ-MNDYBZJGSA-N. The full InChI is InChI=1S/C35H37N7O5/c1-21-18-42(19-22(2)46-21)34(44)23-9-13-41(14-10-23)28-8-12-37-33-31(28)24(20-40(33)3)15-30-32(43)27-16-25(6-7-29(27)47-30)38-35(45)39-26-5-4-11-36-17-26/h4-8,11-12,15-17,20-23H,9-10,13-14,18-19H2,1-3H3,(H2,38,39,45)/b30-15-.
What are the key properties of 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 635.73 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 69026158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).