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

C33H50N4O3 — CID 133073836

IUPACN-[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
SMILESCCN(CC)C(CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2)c1ccc(C)cc1
InChIInChI=1S/C33H50N4O3/c1-6-37(7-2)30(27-16-14-26(5)15-17-27)22-35-33(39)28-12-11-13-31-29(28)23-36(20-18-25(3)4)24-32(38)34-19-9-8-10-21-40-31/h11-17,25,30H,6-10,18-24H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyJEXPIXRBTMCYHI-UHFFFAOYSA-N
MW550.79 g/mol
LogP5.33
Rot. Bonds10

About 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

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 (PubChem CID 133073836) has the molecular formula C33H50N4O3 and a molecular weight of 550.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID133073836
Molecular FormulaC33H50N4O3
Molecular Weight550.79 g/mol
Exact Mass550.39
IUPAC NameN-[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
SMILESCCN(CC)C(CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2)c1ccc(C)cc1
InChIInChI=1S/C33H50N4O3/c1-6-37(7-2)30(27-16-14-26(5)15-17-27)22-35-33(39)28-12-11-13-31-29(28)23-36(20-18-25(3)4)24-32(38)34-19-9-8-10-21-40-31/h11-17,25,30H,6-10,18-24H2,1-5H3,(H,34,38)(H,35,39)
InChIKeyJEXPIXRBTMCYHI-UHFFFAOYSA-N
XLogP5.33
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is JEXPIXRBTMCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4O3/c1-6-37(7-2)30(27-16-14-26(5)15-17-27)22-35-33(39)28-12-11-13-31-29(28)23-36(20-18-25(3)4)24-32(38)34-19-9-8-10-21-40-31/h11-17,25,30H,6-10,18-24H2,1-5H3,(H,34,38)(H,35,39).
What are the key properties of 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?
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 has a molecular weight of 550.79 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133073836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).