N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

C22H26N2O6 — CID 130196633

IUPACN-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1O
InChIInChI=1S/C22H26N2O6/c1-14-16(12-15-6-4-3-5-7-15)9-11-29-13-17(22(27)30-14)24-21(26)19-20(25)18(28-2)8-10-23-19/h3-8,10,14,16-17,25H,9,11-13H2,1-2H3,(H,24,26)/t14-,16-,17-/m0/s1
InChIKeyZBIJLJJNOXAZJD-XIRDDKMYSA-N
MW414.46 g/mol
LogP2.11
Rot. Bonds5

About N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide

N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (PubChem CID 130196633) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID130196633
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC NameN-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COCC[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1O
InChIInChI=1S/C22H26N2O6/c1-14-16(12-15-6-4-3-5-7-15)9-11-29-13-17(22(27)30-14)24-21(26)19-20(25)18(28-2)8-10-23-19/h3-8,10,14,16-17,25H,9,11-13H2,1-2H3,(H,24,26)/t14-,16-,17-/m0/s1
InChIKeyZBIJLJJNOXAZJD-XIRDDKMYSA-N
XLogP2.11
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
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-[(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
N-[(7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 134462067
N-[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropoxymethyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653443
N-[7-benzyl-8-[3-(dimethylamino)-3-oxopropoxy]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123329307
N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 20798330
N-[(3S,7R,8R,9S)-7-benzyl-8-cyclopentyl-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118501745
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-propoxy-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130198937
N-[8-benzyl-7-[[4-[[4-benzyl-8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-3-methyl-9-oxooxonan-2-yl]methyl]phenyl]methyl]-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123657123
N-[8-benzyl-9-methyl-2-oxo-7-(phenylmethoxymethoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123279127

Frequently Asked Questions

What is the IUPAC name of N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide (CID 130196633) is N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)N[C@H]2COCC[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1O.
What is the InChIKey of N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
The InChIKey is ZBIJLJJNOXAZJD-XIRDDKMYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14-16(12-15-6-4-3-5-7-15)9-11-29-13-17(22(27)30-14)24-21(26)19-20(25)18(28-2)8-10-23-19/h3-8,10,14,16-17,25H,9,11-13H2,1-2H3,(H,24,26)/t14-,16-,17-/m0/s1.
What are the key properties of N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide?
N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 130196633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).