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

C30H38N2O9 — CID 123391699

IUPAC[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
SMILESCOc1ccnc(C(=O)NC2CCCC(Oc3ccccc3)C(OC(=O)C3CCCC3)C(C)OC2O)c1OC(C)=O
InChIInChI=1S/C30H38N2O9/c1-18-26(41-29(35)20-10-7-8-11-20)24(40-21-12-5-4-6-13-21)15-9-14-22(30(36)38-18)32-28(34)25-27(39-19(2)33)23(37-3)16-17-31-25/h4-6,12-13,16-18,20,22,24,26,30,36H,7-11,14-15H2,1-3H3,(H,32,34)
InChIKeyKTOQZJAPKQNPPJ-UHFFFAOYSA-N
MW570.64 g/mol
LogP3.57
Rot. Bonds8

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

[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate (PubChem CID 123391699) has the molecular formula C30H38N2O9 and a molecular weight of 570.64 g/mol. Its IUPAC name is [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
PubChem CID123391699
Molecular FormulaC30H38N2O9
Molecular Weight570.64 g/mol
Exact Mass570.26
IUPAC Name[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
SMILESCOc1ccnc(C(=O)NC2CCCC(Oc3ccccc3)C(OC(=O)C3CCCC3)C(C)OC2O)c1OC(C)=O
InChIInChI=1S/C30H38N2O9/c1-18-26(41-29(35)20-10-7-8-11-20)24(40-21-12-5-4-6-13-21)15-9-14-22(30(36)38-18)32-28(34)25-27(39-19(2)33)23(37-3)16-17-31-25/h4-6,12-13,16-18,20,22,24,26,30,36H,7-11,14-15H2,1-3H3,(H,32,34)
InChIKeyKTOQZJAPKQNPPJ-UHFFFAOYSA-N
XLogP3.57
TPSA142.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
3-hydroxy-N-[(3S,7R,8R,9S)-2-hydroxy-9-methyl-8-phenoxy-7-(2-phenoxyethyl)oxonan-3-yl]-4-methoxypyridine-2-carboxamide
CID 129059115
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495
[(3S,6S,7R,8R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-8-benzyl-4,9-dihydroxy-6-methyl-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 141499540
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123907839
[2-[[(3S,7S,9S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144662494
[2-[[(3S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144822229
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate
CID 123231130
[4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123461376

Frequently Asked Questions

What is the IUPAC name of [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
The IUPAC name of [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate (CID 123391699) is [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate is COc1ccnc(C(=O)NC2CCCC(Oc3ccccc3)C(OC(=O)C3CCCC3)C(C)OC2O)c1OC(C)=O.
What is the InChIKey of [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
The InChIKey is KTOQZJAPKQNPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O9/c1-18-26(41-29(35)20-10-7-8-11-20)24(40-21-12-5-4-6-13-21)15-9-14-22(30(36)38-18)32-28(34)25-27(39-19(2)33)23(37-3)16-17-31-25/h4-6,12-13,16-18,20,22,24,26,30,36H,7-11,14-15H2,1-3H3,(H,32,34).
What are the key properties of [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
[8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate has a molecular weight of 570.64 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-9-hydroxy-2-methyl-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 123391699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).