1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone

C24H38N4O6 — CID 155998235

IUPAC1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(C)n2)C/C=C/COC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C24H38N4O6/c1-17(2)7-12-34-22-15-28(19(4)29)10-9-27(24(32)20-14-25-13-18(3)26-20)8-5-6-11-33-16-21(30)23(22)31/h5-6,13-14,17,21-23,30-31H,7-12,15-16H2,1-4H3/b6-5+/t21-,22-,23-/m1/s1
InChIKeyHNDVPBIAOVZDDY-RLKSPJDISA-N
MW478.59 g/mol
LogP0.82
Rot. Bonds5

About 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone

1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone (PubChem CID 155998235) has the molecular formula C24H38N4O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
PubChem CID155998235
Molecular FormulaC24H38N4O6
Molecular Weight478.59 g/mol
Exact Mass478.28
IUPAC Name1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cncc(C)n2)C/C=C/COC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1
InChIInChI=1S/C24H38N4O6/c1-17(2)7-12-34-22-15-28(19(4)29)10-9-27(24(32)20-14-25-13-18(3)26-20)8-5-6-11-33-16-21(30)23(22)31/h5-6,13-14,17,21-23,30-31H,7-12,15-16H2,1-4H3/b6-5+/t21-,22-,23-/m1/s1
InChIKeyHNDVPBIAOVZDDY-RLKSPJDISA-N
XLogP0.82
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
The IUPAC name of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone (CID 155998235) is 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone.
What is the SMILES notation for 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
The canonical SMILES for 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone is CC(=O)N1CCN(C(=O)c2cncc(C)n2)C/C=C/COC[C@@H](O)[C@@H](O)[C@H](OCCC(C)C)C1.
What is the InChIKey of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
The InChIKey is HNDVPBIAOVZDDY-RLKSPJDISA-N. The full InChI is InChI=1S/C24H38N4O6/c1-17(2)7-12-34-22-15-28(19(4)29)10-9-27(24(32)20-14-25-13-18(3)26-20)8-5-6-11-33-16-21(30)23(22)31/h5-6,13-14,17,21-23,30-31H,7-12,15-16H2,1-4H3/b6-5+/t21-,22-,23-/m1/s1.
What are the key properties of 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone?
1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone has a molecular weight of 478.59 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyrazine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-3-en-9-yl]ethanone is sourced from PubChem (CID 155998235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).