2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide

C28H29N5O6 — CID 170267322

IUPAC2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C28H29N5O6/c1-28(2,37)17-33-22-15-19(32-10-12-38-13-11-32)6-7-21(22)30-27(33)31-26(36)18-8-9-29-25(14-18)39-24-5-3-4-23(35)20(24)16-34/h3-9,14-16,35,37H,10-13,17H2,1-2H3,(H,30,31,36)
InChIKeyRKDSKIKAEBBGFR-UHFFFAOYSA-N
MW531.57 g/mol
LogP3.60
Rot. Bonds8

About 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide

2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 170267322) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID170267322
Molecular FormulaC28H29N5O6
Molecular Weight531.57 g/mol
Exact Mass531.21
IUPAC Name2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide
SMILESCC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C28H29N5O6/c1-28(2,37)17-33-22-15-19(32-10-12-38-13-11-32)6-7-21(22)30-27(33)31-26(36)18-8-9-29-25(14-18)39-24-5-3-4-23(35)20(24)16-34/h3-9,14-16,35,37H,10-13,17H2,1-2H3,(H,30,31,36)
InChIKeyRKDSKIKAEBBGFR-UHFFFAOYSA-N
XLogP3.60
TPSA139.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 170267317
2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]pyridine-4-carboxamide
CID 170171494
N-[1-(2-hydroxy-2-methylpropyl)-5-(morpholin-4-ylmethyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
CID 139447719
N-[1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
CID 139447834
N-[1-(2-hydroxy-2-methylpropyl)-5-(oxan-4-yl)benzimidazol-2-yl]-2-(1-methylpyrazol-4-yl)pyridine-4-carboxamide
CID 139447850
N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 172541799
3-[4-(4-methoxyphenoxy)pyrimidin-2-yl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 46386528
N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide
CID 166927111
N-(3-acetylphenyl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 109206676
N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide
CID 139448026
3-(dimethylamino)-N-(2,4-dimorpholin-4-ylphenyl)benzamide
CID 26072175
formic acid;N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(1,2-thiazol-5-yl)benzamide
CID 171339353

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide (CID 170267322) is 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide is CC(C)(O)Cn1c(NC(=O)c2ccnc(Oc3cccc(O)c3C=O)c2)nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is RKDSKIKAEBBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6/c1-28(2,37)17-33-22-15-19(32-10-12-38-13-11-32)6-7-21(22)30-27(33)31-26(36)18-8-9-29-25(14-18)39-24-5-3-4-23(35)20(24)16-34/h3-9,14-16,35,37H,10-13,17H2,1-2H3,(H,30,31,36).
What are the key properties of 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide?
2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 531.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-3-hydroxyphenoxy)-N-[1-(2-hydroxy-2-methylpropyl)-6-morpholin-4-ylbenzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170267322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).