4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide

C20H21ClN2O5 — CID 161450408

IUPAC4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide
SMILESO=C(Cc1ccnc(C(=O)NC2(CO)CCOC2)c1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C20H21ClN2O5/c21-15-1-2-18(26)14(9-15)10-16(25)7-13-3-5-22-17(8-13)19(27)23-20(11-24)4-6-28-12-20/h1-3,5,8-9,24,26H,4,6-7,10-12H2,(H,23,27)
InChIKeyWALMSMMLMDPUQJ-UHFFFAOYSA-N
MW404.85 g/mol
LogP1.68
Rot. Bonds7

About 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide

4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide (PubChem CID 161450408) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide
PubChem CID161450408
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide
SMILESO=C(Cc1ccnc(C(=O)NC2(CO)CCOC2)c1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C20H21ClN2O5/c21-15-1-2-18(26)14(9-15)10-16(25)7-13-3-5-22-17(8-13)19(27)23-20(11-24)4-6-28-12-20/h1-3,5,8-9,24,26H,4,6-7,10-12H2,(H,23,27)
InChIKeyWALMSMMLMDPUQJ-UHFFFAOYSA-N
XLogP1.68
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 158711552
methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate
CID 158244982
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 139347861
4-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
CID 104630550
4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(4-cyanooxan-4-yl)pyridine-2-carboxamide
CID 158541890
4-[3-(5-tert-butyl-2-hydroxyphenyl)-2-oxopropyl]-N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 161153250
4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[(5-methoxy-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 158641137
2-(3-chlorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]acetamide
CID 103954217
N-(1-benzylcyclopropyl)-4-chloropyridine-2-carboxamide
CID 170994125
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
CID 164963811
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310
4-[3-(2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carboxylic acid
CID 158981146

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide (CID 161450408) is 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide is O=C(Cc1ccnc(C(=O)NC2(CO)CCOC2)c1)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide?
The InChIKey is WALMSMMLMDPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c21-15-1-2-18(26)14(9-15)10-16(25)7-13-3-5-22-17(8-13)19(27)23-20(11-24)4-6-28-12-20/h1-3,5,8-9,24,26H,4,6-7,10-12H2,(H,23,27).
What are the key properties of 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide?
4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[3-(hydroxymethyl)oxolan-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 161450408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).