1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride

C24H46ClN3O6 — CID 171687711

IUPAC1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.Cl
InChIInChI=1S/C24H45N3O6.ClH/c1-18(2)8-14-33-22-16-27(19(3)28)12-11-26(24(31)20-7-6-9-25-15-20)10-4-5-13-32-17-21(29)23(22)30;/h18,20-23,25,29-30H,4-17H2,1-3H3;1H/t20-,21-,22-,23-;/m1./s1
InChIKeyCGYYGFGSJAZOBC-VPPXICKUSA-N
MW508.10 g/mol
LogP1.05
Rot. Bonds5

About 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride

1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride (PubChem CID 171687711) has the molecular formula C24H46ClN3O6 and a molecular weight of 508.10 g/mol. Its IUPAC name is 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
PubChem CID171687711
Molecular FormulaC24H46ClN3O6
Molecular Weight508.10 g/mol
Exact Mass507.31
IUPAC Name1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.Cl
InChIInChI=1S/C24H45N3O6.ClH/c1-18(2)8-14-33-22-16-27(19(3)28)12-11-26(24(31)20-7-6-9-25-15-20)10-4-5-13-32-17-21(29)23(22)30;/h18,20-23,25,29-30H,4-17H2,1-3H3;1H/t20-,21-,22-,23-;/m1./s1
InChIKeyCGYYGFGSJAZOBC-VPPXICKUSA-N
XLogP1.05
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.10
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride with MolForge

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Related Compounds

(2R)-1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-3-methylbutan-1-one
CID 155997132
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-5-aminopentan-1-one
CID 155997127
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
1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998214
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
[(11S,12R,13R)-9-(4-fluorobenzoyl)-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-[(3R)-piperidin-3-yl]methanone
CID 155997367
2-methyl-1-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119297856
(2R)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-4-methylpentan-1-one;hydrochloride
CID 171687729
1,4-oxazepan-4-yl-[(3S)-piperidin-3-yl]methanone
CID 81141474
(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
(2S)-1-[(11S,12R,13R)-9-acetyl-11,12,13-trihydroxy-1-oxa-6,9-diazacyclotetradec-6-yl]-2-aminopropan-1-one
CID 155997240
azocan-1-yl(piperidin-3-yl)methanone
CID 43211901

Frequently Asked Questions

What is the IUPAC name of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride?
The IUPAC name of 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) is 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride is CC(=O)N1CCN(C(=O)[C@@H]2CCCNC2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.Cl.
What is the InChIKey of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride?
The InChIKey is CGYYGFGSJAZOBC-VPPXICKUSA-N. The full InChI is InChI=1S/C24H45N3O6.ClH/c1-18(2)8-14-33-22-16-27(19(3)28)12-11-26(24(31)20-7-6-9-25-15-20)10-4-5-13-32-17-21(29)23(22)30;/h18,20-23,25,29-30H,4-17H2,1-3H3;1H/t20-,21-,22-,23-;/m1./s1.
What are the key properties of 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride?
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride has a molecular weight of 508.10 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride is sourced from PubChem (CID 171687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).