N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide

C22H24N2O8 — CID 20798330

IUPACN-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(O)C(C)OC2=O)c1O
InChIInChI=1S/C22H24N2O8/c1-12-18(25)14(10-13-6-4-3-5-7-13)21(28)31-11-15(22(29)32-12)24-20(27)17-19(26)16(30-2)8-9-23-17/h3-9,12,14-15,18,25-26H,10-11H2,1-2H3,(H,24,27)
InChIKeyRXBDOUQSEGONMP-UHFFFAOYSA-N
MW444.44 g/mol
LogP0.60
Rot. Bonds5

About N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide

N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 20798330) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID20798330
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC NameN-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(O)C(C)OC2=O)c1O
InChIInChI=1S/C22H24N2O8/c1-12-18(25)14(10-13-6-4-3-5-7-13)21(28)31-11-15(22(29)32-12)24-20(27)17-19(26)16(30-2)8-9-23-17/h3-9,12,14-15,18,25-26H,10-11H2,1-2H3,(H,24,27)
InChIKeyRXBDOUQSEGONMP-UHFFFAOYSA-N
XLogP0.60
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 59879371
[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate
CID 18682124
N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-8-[(4-methoxyphenyl)methyl]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123841163
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
CID 59653317
[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 15452511
N-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462101
N-[8-benzyl-9-methyl-2-oxo-7-(phenylmethoxymethoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123279127
N-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653471
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130196636
[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 169451423
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(2-phenylacetyl)oxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653333

Frequently Asked Questions

What is the IUPAC name of N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 20798330) is N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(O)C(C)OC2=O)c1O.
What is the InChIKey of N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is RXBDOUQSEGONMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-12-18(25)14(10-13-6-4-3-5-7-13)21(28)31-11-15(22(29)32-12)24-20(27)17-19(26)16(30-2)8-9-23-17/h3-9,12,14-15,18,25-26H,10-11H2,1-2H3,(H,24,27).
What are the key properties of N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 20798330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).