11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

C25H38N6O3 — CID 133073137

IUPAC11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCCn3cncn3)c2C1
InChIInChI=1S/C25H38N6O3/c1-20(2)10-14-30-16-22-21(25(33)28-12-7-13-31-19-26-18-29-31)8-6-9-23(22)34-15-5-3-4-11-27-24(32)17-30/h6,8-9,18-20H,3-5,7,10-17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyXIRYGPDZQATHAQ-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.63
Rot. Bonds8

About 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide

11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 133073137) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound Name11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID133073137
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Name11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCCn3cncn3)c2C1
InChIInChI=1S/C25H38N6O3/c1-20(2)10-14-30-16-22-21(25(33)28-12-7-13-31-19-26-18-29-31)8-6-9-23(22)34-15-5-3-4-11-27-24(32)17-30/h6,8-9,18-20H,3-5,7,10-17H2,1-2H3,(H,27,32)(H,28,33)
InChIKeyXIRYGPDZQATHAQ-UHFFFAOYSA-N
XLogP2.63
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide with MolForge

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Related Compounds

N,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073724
N-(2-hydroxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073797
N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073703
N-cyclopentyl-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110070679
11-(3-methylbutyl)-9-oxo-N-pentan-3-yl-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110070664
N-[(4-methoxyphenyl)methyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110066971
N-[2-(2-fluorophenyl)-2-methylpropyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073665
N-[2-(diethylamino)-2-(4-methylphenyl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 133073836
N-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110063218
11-(3-methylbutyl)-9-oxo-N-[(4-pyridin-3-yloxyphenyl)methyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110066964
11-benzyl-9-oxo-N-(pyridin-4-ylmethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110067344
11-benzyl-N-(oxan-4-ylmethyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
CID 110067348

Frequently Asked Questions

What is the IUPAC name of 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 133073137) is 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCCn3cncn3)c2C1.
What is the InChIKey of 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is XIRYGPDZQATHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-20(2)10-14-30-16-22-21(25(33)28-12-7-13-31-19-26-18-29-31)8-6-9-23(22)34-15-5-3-4-11-27-24(32)17-30/h6,8-9,18-20H,3-5,7,10-17H2,1-2H3,(H,27,32)(H,28,33).
What are the key properties of 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methylbutyl)-9-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 133073137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).