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

C22H38N4O5 — CID 155998313

IUPAC1-[(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
SMILESCC(=O)N1CCN(Cc2ccn[nH]2)C/C=C\COC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1
InChIInChI=1S/C22H38N4O5/c1-17(2)7-13-31-21-15-26(18(3)27)11-10-25(14-19-6-8-23-24-19)9-4-5-12-30-16-20(28)22(21)29/h4-6,8,17,20-22,28-29H,7,9-16H2,1-3H3,(H,23,24)/b5-4-/t20-,21-,22-/m0/s1
InChIKeyMMQSUQIZJVOYLM-WLPWIXDMSA-N
MW438.57 g/mol
LogP0.80
Rot. Bonds6

About 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

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 (PubChem CID 155998313) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155998313
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Name1-[(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
SMILESCC(=O)N1CCN(Cc2ccn[nH]2)C/C=C\COC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1
InChIInChI=1S/C22H38N4O5/c1-17(2)7-13-31-21-15-26(18(3)27)11-10-25(14-19-6-8-23-24-19)9-4-5-12-30-16-20(28)22(21)29/h4-6,8,17,20-22,28-29H,7,9-16H2,1-3H3,(H,23,24)/b5-4-/t20-,21-,22-/m0/s1
InChIKeyMMQSUQIZJVOYLM-WLPWIXDMSA-N
XLogP0.80
TPSA111.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[3-(5-methylfuran-2-yl)propyl]-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
CID 155998242
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-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998214
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
(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)-12,13-dihydroxy-11-(3-methylbutoxy)-6-[(3R)-piperidine-3-carbonyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone;hydrochloride
CID 171687711
[(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
1-(3-hydroxypyrrolidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 79139214
1-(1H-pyrazol-5-ylmethyl)azetidin-3-ol
CID 82416866
1-(4-methylpiperazin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 84579292
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-2-(1H-pyrazol-5-yl)acetamide
CID 84596831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(Cc2ccn[nH]2)C/C=C\COC[C@H](O)[C@H](O)[C@@H](OCCC(C)C)C1.
What is the InChIKey of 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?
The InChIKey is MMQSUQIZJVOYLM-WLPWIXDMSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-17(2)7-13-31-21-15-26(18(3)27)11-10-25(14-19-6-8-23-24-19)9-4-5-12-30-16-20(28)22(21)29/h4-6,8,17,20-22,28-29H,7,9-16H2,1-3H3,(H,23,24)/b5-4-/t20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.57 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155998313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).