3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene

C27H38N2O6 — CID 144995844

IUPAC3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
SMILESCOc1ccnc(C(=O)N[C@H]2COCC(CCC(C)C)CC(C)OC2=O)c1O.Cc1ccccc1
InChIInChI=1S/C20H30N2O6.C7H8/c1-12(2)5-6-14-9-13(3)28-20(25)15(11-27-10-14)22-19(24)17-18(23)16(26-4)7-8-21-17;1-7-5-3-2-4-6-7/h7-8,12-15,23H,5-6,9-11H2,1-4H3,(H,22,24);2-6H,1H3/t13?,14?,15-;/m0./s1
InChIKeyGSQIQCSHDVXAEO-PRBKGMBASA-N
MW486.61 g/mol
LogP4.29
Rot. Bonds6

About 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene

3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene (PubChem CID 144995844) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
PubChem CID144995844
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
SMILESCOc1ccnc(C(=O)N[C@H]2COCC(CCC(C)C)CC(C)OC2=O)c1O.Cc1ccccc1
InChIInChI=1S/C20H30N2O6.C7H8/c1-12(2)5-6-14-9-13(3)28-20(25)15(11-27-10-14)22-19(24)17-18(23)16(26-4)7-8-21-17;1-7-5-3-2-4-6-7/h7-8,12-15,23H,5-6,9-11H2,1-4H3,(H,22,24);2-6H,1H3/t13?,14?,15-;/m0./s1
InChIKeyGSQIQCSHDVXAEO-PRBKGMBASA-N
XLogP4.29
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3S)-7-[(3Z)-3-ethenylhexa-3,5-dienyl]-9-methyl-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;(3E)-hexa-1,3,5-trien-3-ol
CID 144822082
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol
CID 144822104
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
[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-8-(3-methylbutyl)-4-oxo-1,5-dioxonan-7-yl] cyclopropanecarboxylate
CID 123163013
[4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene
CID 144877331
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145115057
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 144995918
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene?
The IUPAC name of 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene (CID 144995844) is 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene.
What is the SMILES notation for 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene?
The canonical SMILES for 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene is COc1ccnc(C(=O)N[C@H]2COCC(CCC(C)C)CC(C)OC2=O)c1O.Cc1ccccc1.
What is the InChIKey of 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene?
The InChIKey is GSQIQCSHDVXAEO-PRBKGMBASA-N. The full InChI is InChI=1S/C20H30N2O6.C7H8/c1-12(2)5-6-14-9-13(3)28-20(25)15(11-27-10-14)22-19(24)17-18(23)16(26-4)7-8-21-17;1-7-5-3-2-4-6-7/h7-8,12-15,23H,5-6,9-11H2,1-4H3,(H,22,24);2-6H,1H3/t13?,14?,15-;/m0./s1.
What are the key properties of 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene?
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene has a molecular weight of 486.61 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene is sourced from PubChem (CID 144995844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).