N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane

C25H36N2O5 — CID 144822169

IUPACN-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane
SMILESCC.COc1ccnc(C(=O)NC2CCCC(CC3=CC=CCC3)CC(C)OC2=O)c1O
InChIInChI=1S/C23H30N2O5.C2H6/c1-15-13-17(14-16-7-4-3-5-8-16)9-6-10-18(23(28)30-15)25-22(27)20-21(26)19(29-2)11-12-24-20;1-2/h3-4,7,11-12,15,17-18,26H,5-6,8-10,13-14H2,1-2H3,(H,25,27);1-2H3
InChIKeyITNPAYSNMNYMBE-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.71
Rot. Bonds5

About N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane

N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane (PubChem CID 144822169) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane
PubChem CID144822169
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC NameN-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane
SMILESCC.COc1ccnc(C(=O)NC2CCCC(CC3=CC=CCC3)CC(C)OC2=O)c1O
InChIInChI=1S/C23H30N2O5.C2H6/c1-15-13-17(14-16-7-4-3-5-8-16)9-6-10-18(23(28)30-15)25-22(27)20-21(26)19(29-2)11-12-24-20;1-2/h3-4,7,11-12,15,17-18,26H,5-6,8-10,13-14H2,1-2H3,(H,25,27);1-2H3
InChIKeyITNPAYSNMNYMBE-UHFFFAOYSA-N
XLogP4.71
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-8-[(4-fluorophenyl)methyl]-10-methyl-2-oxo-1,5-dioxecan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 145115057
1-fluoro-4-methylbenzene;3-hydroxy-4-methoxy-N-[(3S)-9-methyl-2-oxo-7-propoxyoxonan-3-yl]pyridine-2-carboxamide
CID 144877321
[2-[[(3S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144822229
[2-[[(3S,7S,9S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144662494
3-hydroxy-4-methoxy-N-[7-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-8-propoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123458063
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;propan-1-ol
CID 145346550
3-hydroxy-4-methoxy-N-[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]pyridine-2-carboxamide
CID 123901782
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)-9-methyl-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;methyl 3-hydroxypropanoate
CID 145346574
3-hydroxy-4-methoxy-N-[(3S)-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]pyridine-2-carboxamide;toluene
CID 144995844
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 123604198
3-hydroxy-4-methoxy-N-(4,7,9-trimethyl-2,6-dioxo-1,5-dioxonan-3-yl)pyridine-2-carboxamide
CID 18681920

Frequently Asked Questions

What is the IUPAC name of N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane?
The IUPAC name of N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane (CID 144822169) is N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane.
What is the SMILES notation for N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane?
The canonical SMILES for N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane is CC.COc1ccnc(C(=O)NC2CCCC(CC3=CC=CCC3)CC(C)OC2=O)c1O.
What is the InChIKey of N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane?
The InChIKey is ITNPAYSNMNYMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5.C2H6/c1-15-13-17(14-16-7-4-3-5-8-16)9-6-10-18(23(28)30-15)25-22(27)20-21(26)19(29-2)11-12-24-20;1-2/h3-4,7,11-12,15,17-18,26H,5-6,8-10,13-14H2,1-2H3,(H,25,27);1-2H3.
What are the key properties of N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane?
N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane has a molecular weight of 444.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(cyclohexa-1,3-dien-1-ylmethyl)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide;ethane is sourced from PubChem (CID 144822169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).