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

C23H37N3O4 — CID 133073703

IUPACN-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCOCCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2
InChIInChI=1S/C23H37N3O4/c1-18(2)10-13-26-16-20-19(23(28)25-12-15-29-3)8-7-9-21(20)30-14-6-4-5-11-24-22(27)17-26/h7-9,18H,4-6,10-17H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyDNWQVMZZMUTGBM-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.59
Rot. Bonds7

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

N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 133073703) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID133073703
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC NameN-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCOCCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2
InChIInChI=1S/C23H37N3O4/c1-18(2)10-13-26-16-20-19(23(28)25-12-15-29-3)8-7-9-21(20)30-14-6-4-5-11-24-22(27)17-26/h7-9,18H,4-6,10-17H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyDNWQVMZZMUTGBM-UHFFFAOYSA-N
XLogP2.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The IUPAC name of 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) is N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is COCCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2.
What is the InChIKey of N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is DNWQVMZZMUTGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-18(2)10-13-26-16-20-19(23(28)25-12-15-29-3)8-7-9-21(20)30-14-6-4-5-11-24-22(27)17-26/h7-9,18H,4-6,10-17H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-11-(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is sourced from PubChem (CID 133073703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).