[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate

C27H40N2O7 — CID 123604198

IUPAC[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate
SMILESCOc1ccnc(C(=O)NC2CCCC(CCC(C)C)C(OC(=O)C3CCCC3)C(C)OC2=O)c1O
InChIInChI=1S/C27H40N2O7/c1-16(2)12-13-18-10-7-11-20(29-25(31)22-23(30)21(34-4)14-15-28-22)27(33)35-17(3)24(18)36-26(32)19-8-5-6-9-19/h14-20,24,30H,5-13H2,1-4H3,(H,29,31)
InChIKeyYZZYPVJQULLGCD-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.16
Rot. Bonds8

About [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate

[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate (PubChem CID 123604198) has the molecular formula C27H40N2O7 and a molecular weight of 504.62 g/mol. Its IUPAC name is [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate
PubChem CID123604198
Molecular FormulaC27H40N2O7
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Name[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate
SMILESCOc1ccnc(C(=O)NC2CCCC(CCC(C)C)C(OC(=O)C3CCCC3)C(C)OC2=O)c1O
InChIInChI=1S/C27H40N2O7/c1-16(2)12-13-18-10-7-11-20(29-25(31)22-23(30)21(34-4)14-15-28-22)27(33)35-17(3)24(18)36-26(32)19-8-5-6-9-19/h14-20,24,30H,5-13H2,1-4H3,(H,29,31)
InChIKeyYZZYPVJQULLGCD-UHFFFAOYSA-N
XLogP4.16
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-8-(3-methylbutyl)-4-oxo-1,5-dioxonan-7-yl] cyclopropanecarboxylate
CID 123163013
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
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-[9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123654158
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
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072
[2-[[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate;N-[(3S,7R,8R,9S)-8-cyclopentyl-9-methyl-7-(3-methylbutyl)-2-oxo-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 158373141
N-[(3S,8R,9S)-8-(4-fluorophenoxy)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130205259
[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 90270748
[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121455411
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

Frequently Asked Questions

What is the IUPAC name of [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate?
The IUPAC name of [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate (CID 123604198) is [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate is COc1ccnc(C(=O)NC2CCCC(CCC(C)C)C(OC(=O)C3CCCC3)C(C)OC2=O)c1O.
What is the InChIKey of [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate?
The InChIKey is YZZYPVJQULLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O7/c1-16(2)12-13-18-10-7-11-20(29-25(31)22-23(30)21(34-4)14-15-28-22)27(33)35-17(3)24(18)36-26(32)19-8-5-6-9-19/h14-20,24,30H,5-13H2,1-4H3,(H,29,31).
What are the key properties of [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate?
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate has a molecular weight of 504.62 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-4-(3-methylbutyl)-9-oxooxonan-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 123604198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).