1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

C26H44N2O6 — CID 155998214

IUPAC1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCOc1cccc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)c1
InChIInChI=1S/C26H44N2O6/c1-20(2)10-15-34-25-18-28(21(3)29)13-12-27(17-22-8-7-9-23(16-22)32-4)11-5-6-14-33-19-24(30)26(25)31/h7-9,16,20,24-26,30-31H,5-6,10-15,17-19H2,1-4H3/t24-,25-,26-/m1/s1
InChIKeyLQNWSNDTDRFMLB-TWJOJJKGSA-N
MW480.65 g/mol
LogP2.31
Rot. Bonds7

About 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155998214) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155998214
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Name1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCOc1cccc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)c1
InChIInChI=1S/C26H44N2O6/c1-20(2)10-15-34-25-18-28(21(3)29)13-12-27(17-22-8-7-9-23(16-22)32-4)11-5-6-14-33-19-24(30)26(25)31/h7-9,16,20,24-26,30-31H,5-6,10-15,17-19H2,1-4H3/t24-,25-,26-/m1/s1
InChIKeyLQNWSNDTDRFMLB-TWJOJJKGSA-N
XLogP2.31
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone 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
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995669
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
CID 171687711
1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155995604
(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
1-[6-hydroxy-4-[[3-(4-methoxyphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 72922477
1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 138380623
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 171147223
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone
CID 155995865

Frequently Asked Questions

What is the IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155998214) is 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is COc1cccc(CN2CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)CN(C(C)=O)CC2)c1.
What is the InChIKey of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is LQNWSNDTDRFMLB-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H44N2O6/c1-20(2)10-15-34-25-18-28(21(3)29)13-12-27(17-22-8-7-9-23(16-22)32-4)11-5-6-14-33-19-24(30)26(25)31/h7-9,16,20,24-26,30-31H,5-6,10-15,17-19H2,1-4H3/t24-,25-,26-/m1/s1.
What are the key properties of 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 480.65 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155998214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).