4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

C30H27N3O6 — CID 68988242

IUPAC4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOCC1CN(C(=O)c2ccc(-c3ccnc4c3c(C=C3Oc5cccc(O)c5C3=O)cn4C)cc2)CCO1
InChIInChI=1S/C30H27N3O6/c1-32-15-20(14-25-28(35)27-23(34)4-3-5-24(27)39-25)26-22(10-11-31-29(26)32)18-6-8-19(9-7-18)30(36)33-12-13-38-21(16-33)17-37-2/h3-11,14-15,21,34H,12-13,16-17H2,1-2H3
InChIKeyHIZRQQVCFXZOGX-UHFFFAOYSA-N
MW525.56 g/mol
LogP4.05
Rot. Bonds5

About 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one

4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 68988242) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID68988242
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Name4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
SMILESCOCC1CN(C(=O)c2ccc(-c3ccnc4c3c(C=C3Oc5cccc(O)c5C3=O)cn4C)cc2)CCO1
InChIInChI=1S/C30H27N3O6/c1-32-15-20(14-25-28(35)27-23(34)4-3-5-24(27)39-25)26-22(10-11-31-29(26)32)18-6-8-19(9-7-18)30(36)33-12-13-38-21(16-33)17-37-2/h3-11,14-15,21,34H,12-13,16-17H2,1-2H3
InChIKeyHIZRQQVCFXZOGX-UHFFFAOYSA-N
XLogP4.05
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one with MolForge

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Related Compounds

[3-(hydroxymethyl)-4-methylphenyl]-[(2R)-2-(methoxymethyl)morpholin-4-yl]methanone
CID 124737173
[(2R)-2-[(3-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 93327745
[(2S)-2-[2-(2-amino-4-pyridinyl)ethyl]morpholin-4-yl]-[4-(methoxymethyl)phenyl]methanone
CID 125000995
[2-[(4-methoxyphenoxy)methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 46041087
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
N-(2-methoxyethyl)-N-[[4-(4-methylbenzoyl)morpholin-2-yl]methyl]benzamide
CID 46041170
(2-aminophenyl)-[2-(methoxymethyl)morpholin-4-yl]methanone
CID 119945594
methyl 2-[4-[4-(hydroxymethyl)benzoyl]morpholin-2-yl]acetate
CID 115535924
1-[2-[[4-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-3-oxo-1-benzofuran-5-yl]-3-pyridin-3-ylurea
CID 68984669
N-(2-methoxyethyl)-4-methyl-N-[[4-(4-methylbenzoyl)morpholin-2-yl]methyl]benzamide
CID 46059667
methyl 2-[4-(4-hydroxybenzoyl)morpholin-2-yl]acetate
CID 115534950
[3-(methoxymethyl)phenyl]-[(2S)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methanone
CID 124997143

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one (CID 68988242) is 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is COCC1CN(C(=O)c2ccc(-c3ccnc4c3c(C=C3Oc5cccc(O)c5C3=O)cn4C)cc2)CCO1.
What is the InChIKey of 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is HIZRQQVCFXZOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-32-15-20(14-25-28(35)27-23(34)4-3-5-24(27)39-25)26-22(10-11-31-29(26)32)18-6-8-19(9-7-18)30(36)33-12-13-38-21(16-33)17-37-2/h3-11,14-15,21,34H,12-13,16-17H2,1-2H3.
What are the key properties of 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one?
4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 525.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[4-[4-[2-(methoxymethyl)morpholine-4-carbonyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 68988242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).