1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone

C25H41N3O6 — CID 155998182

IUPAC1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone
SMILESCC(=O)N1CCN(C(=O)Cc2ccccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C25H41N3O6/c1-19(2)9-15-34-23-17-28(20(3)29)13-12-27(24(31)16-21-8-4-5-10-26-21)11-6-7-14-33-18-22(30)25(23)32/h4-5,8,10,19,22-23,25,30,32H,6-7,9,11-18H2,1-3H3/t22-,23-,25-/m1/s1
InChIKeyBKLUUXJMRAEANJ-VDKIKQQVSA-N
MW479.62 g/mol
LogP1.26
Rot. Bonds6

About 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone

1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone (PubChem CID 155998182) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone
PubChem CID155998182
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone
SMILESCC(=O)N1CCN(C(=O)Cc2ccccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C25H41N3O6/c1-19(2)9-15-34-23-17-28(20(3)29)13-12-27(24(31)16-21-8-4-5-10-26-21)11-6-7-14-33-18-22(30)25(23)32/h4-5,8,10,19,22-23,25,30,32H,6-7,9,11-18H2,1-3H3/t22-,23-,25-/m1/s1
InChIKeyBKLUUXJMRAEANJ-VDKIKQQVSA-N
XLogP1.26
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone with MolForge

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Related Compounds

1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998215
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998180
[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
CID 155997335
(2R)-2-amino-1-[(11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-methylbutan-1-one
CID 155997160
3-(2-methylpropoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56801224
1-[(3Z,11S,12S,13S)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1H-pyrazol-5-ylmethyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
CID 155998313
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998037
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998068
1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995720
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
1-(3-methylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 110696959
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 115276738

Frequently Asked Questions

What is the IUPAC name of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone (CID 155998182) is 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone is CC(=O)N1CCN(C(=O)Cc2ccccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.
What is the InChIKey of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone?
The InChIKey is BKLUUXJMRAEANJ-VDKIKQQVSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-19(2)9-15-34-23-17-28(20(3)29)13-12-27(24(31)16-21-8-4-5-10-26-21)11-6-7-14-33-18-22(30)25(23)32/h4-5,8,10,19,22-23,25,30,32H,6-7,9,11-18H2,1-3H3/t22-,23-,25-/m1/s1.
What are the key properties of 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone?
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone has a molecular weight of 479.62 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 155998182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).