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

C27H36N2O6 — CID 118653471

IUPACN-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](CCC(C)C)[C@H](C)OC2=O)c1O
InChIInChI=1S/C27H36N2O6/c1-17(2)10-11-21-18(3)35-27(32)22(16-34-15-20(21)14-19-8-6-5-7-9-19)29-26(31)24-25(30)23(33-4)12-13-28-24/h5-9,12-13,17-18,20-22,30H,10-11,14-16H2,1-4H3,(H,29,31)/t18-,20-,21-,22-/m0/s1
InChIKeyGXBHIMIRFGFOQL-QESAQDPVSA-N
MW484.59 g/mol
LogP3.77
Rot. Bonds8

About 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

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 (PubChem CID 118653471) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
PubChem CID118653471
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC NameN-[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](CCC(C)C)[C@H](C)OC2=O)c1O
InChIInChI=1S/C27H36N2O6/c1-17(2)10-11-21-18(3)35-27(32)22(16-34-15-20(21)14-19-8-6-5-7-9-19)29-26(31)24-25(30)23(33-4)12-13-28-24/h5-9,12-13,17-18,20-22,30H,10-11,14-16H2,1-4H3,(H,29,31)/t18-,20-,21-,22-/m0/s1
InChIKeyGXBHIMIRFGFOQL-QESAQDPVSA-N
XLogP3.77
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130196633
N-[8-benzyl-9-methyl-2-oxo-7-(phenylmethoxymethoxy)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123279127
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
[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-8-(3-methylbutyl)-4-oxo-1,5-dioxonan-7-yl] cyclopropanecarboxylate
CID 123163013
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118653356
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
CID 144995844
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
N-[(3S,7R,8R,9S)-7-(cyclopropylmethyl)-8-[(4-fluorophenyl)methyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 118653473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccnc(C(=O)N[C@H]2COC[C@H](Cc3ccccc3)[C@@H](CCC(C)C)[C@H](C)OC2=O)c1O.
What is the InChIKey of 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?
The InChIKey is GXBHIMIRFGFOQL-QESAQDPVSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-17(2)10-11-21-18(3)35-27(32)22(16-34-15-20(21)14-19-8-6-5-7-9-19)29-26(31)24-25(30)23(33-4)12-13-28-24/h5-9,12-13,17-18,20-22,30H,10-11,14-16H2,1-4H3,(H,29,31)/t18-,20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118653471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).