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

C27H28N4O5 — CID 44539683

IUPAC(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIInChI=1S/C27H28N4O5/c1-29-16-18(15-22-25(33)24-20(32)3-2-4-21(24)36-22)23-19(5-8-28-26(23)29)30-9-6-17(7-10-30)27(34)31-11-13-35-14-12-31/h2-5,8,15-17,32H,6-7,9-14H2,1H3/b22-15-
InChIKeyCFYIBWFGBQGKRX-JCMHNJIXSA-N
MW488.54 g/mol
LogP2.97
Rot. Bonds3

About (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 44539683) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID44539683
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21
InChIInChI=1S/C27H28N4O5/c1-29-16-18(15-22-25(33)24-20(32)3-2-4-21(24)36-22)23-19(5-8-28-26(23)29)30-9-6-17(7-10-30)27(34)31-11-13-35-14-12-31/h2-5,8,15-17,32H,6-7,9-14H2,1H3/b22-15-
InChIKeyCFYIBWFGBQGKRX-JCMHNJIXSA-N
XLogP2.97
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 44539683) is (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21.
What is the InChIKey of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is CFYIBWFGBQGKRX-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-29-16-18(15-22-25(33)24-20(32)3-2-4-21(24)36-22)23-19(5-8-28-26(23)29)30-9-6-17(7-10-30)27(34)31-11-13-35-14-12-31/h2-5,8,15-17,32H,6-7,9-14H2,1H3/b22-15-.
What are the key properties of (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
(2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 488.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-hydroxy-2-[[1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 44539683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).