1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea

C33H33N7O5 — CID 46884067

IUPAC1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIInChI=1S/C33H33N7O5/c1-38-20-22(17-28-30(41)25-18-23(4-5-27(25)45-28)36-33(43)37-24-3-2-9-34-19-24)29-26(6-10-35-31(29)38)39-11-7-21(8-12-39)32(42)40-13-15-44-16-14-40/h2-6,9-10,17-21H,7-8,11-16H2,1H3,(H2,36,37,43)/b28-17-
InChIKeyCWALREXCOSNFNO-QRQIAZFYSA-N
MW607.67 g/mol
LogP4.30
Rot. Bonds5

About 1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (PubChem CID 46884067) has the molecular formula C33H33N7O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is 1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
PubChem CID46884067
Molecular FormulaC33H33N7O5
Molecular Weight607.67 g/mol
Exact Mass607.25
IUPAC Name1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIInChI=1S/C33H33N7O5/c1-38-20-22(17-28-30(41)25-18-23(4-5-27(25)45-28)36-33(43)37-24-3-2-9-34-19-24)29-26(6-10-35-31(29)38)39-11-7-21(8-12-39)32(42)40-13-15-44-16-14-40/h2-6,9-10,17-21H,7-8,11-16H2,1H3,(H2,36,37,43)/b28-17-
InChIKeyCWALREXCOSNFNO-QRQIAZFYSA-N
XLogP4.30
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.67
LogP ≤ 54.30
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-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea (CID 46884067) is 1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-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(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21.
What is the InChIKey of 1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea?
The InChIKey is CWALREXCOSNFNO-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H33N7O5/c1-38-20-22(17-28-30(41)25-18-23(4-5-27(25)45-28)36-33(43)37-24-3-2-9-34-19-24)29-26(6-10-35-31(29)38)39-11-7-21(8-12-39)32(42)40-13-15-44-16-14-40/h2-6,9-10,17-21H,7-8,11-16H2,1H3,(H2,36,37,43)/b28-17-.
What are the key properties of 1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-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-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea has a molecular weight of 607.67 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46884067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).