(2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one

C22H31N5O3 — CID 154938219

IUPAC(2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one
SMILESO=C1CC(c2ccnc3[nH]ccc23)CC(O)/C1=C/NCCN1CCN(CCO)CC1
InChIInChI=1S/C22H31N5O3/c28-12-11-27-9-7-26(8-10-27)6-5-23-15-19-20(29)13-16(14-21(19)30)17-1-3-24-22-18(17)2-4-25-22/h1-4,15-16,20,23,28-29H,5-14H2,(H,24,25)/b19-15-
InChIKeyGVYMXXBXHSXBKB-CYVLTUHYSA-N
MW413.52 g/mol
LogP0.45
Rot. Bonds7

About (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one

(2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one (PubChem CID 154938219) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one
PubChem CID154938219
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name(2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one
SMILESO=C1CC(c2ccnc3[nH]ccc23)CC(O)/C1=C/NCCN1CCN(CCO)CC1
InChIInChI=1S/C22H31N5O3/c28-12-11-27-9-7-26(8-10-27)6-5-23-15-19-20(29)13-16(14-21(19)30)17-1-3-24-22-18(17)2-4-25-22/h1-4,15-16,20,23,28-29H,5-14H2,(H,24,25)/b19-15-
InChIKeyGVYMXXBXHSXBKB-CYVLTUHYSA-N
XLogP0.45
TPSA104.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one with MolForge

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Related Compounds

4-[1-[(5-cyclopropylthiophen-2-yl)methyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 162749012
3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]propanenitrile
CID 175807836
4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 141455734
3-hydroxy-2-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-5-isoquinolin-5-ylcyclohex-2-en-1-one
CID 146459305
(1-ethylpyrazol-4-yl)-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162749190
N-(2-morpholin-4-ylethyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 158455560
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrazin-2-one
CID 115650168
4-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine
CID 162749068
[(2R)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-2-yl]methanol
CID 175782254
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione
CID 147395186
1-benzyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide;hydrate;dihydrochloride
CID 140998281

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one?
The IUPAC name of (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one (CID 154938219) is (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one.
What is the SMILES notation for (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one?
The canonical SMILES for (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one is O=C1CC(c2ccnc3[nH]ccc23)CC(O)/C1=C/NCCN1CCN(CCO)CC1.
What is the InChIKey of (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one?
The InChIKey is GVYMXXBXHSXBKB-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H31N5O3/c28-12-11-27-9-7-26(8-10-27)6-5-23-15-19-20(29)13-16(14-21(19)30)17-1-3-24-22-18(17)2-4-25-22/h1-4,15-16,20,23,28-29H,5-14H2,(H,24,25)/b19-15-.
What are the key properties of (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one?
(2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one has a molecular weight of 413.52 g/mol, XLogP of 0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hydroxy-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]methylidene]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexan-1-one is sourced from PubChem (CID 154938219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).