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

C25H41N3O3 — CID 133073724

IUPACN,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2
InChIInChI=1S/C25H41N3O3/c1-19(2)11-14-27-25(30)21-9-8-10-23-22(21)17-28(15-12-20(3)4)18-24(29)26-13-6-5-7-16-31-23/h8-10,19-20H,5-7,11-18H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyNBHHISYZUGLJPI-UHFFFAOYSA-N
MW431.62 g/mol
LogP3.99
Rot. Bonds7

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

N,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (PubChem CID 133073724) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is N,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
PubChem CID133073724
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC NameN,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide
SMILESCC(C)CCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2
InChIInChI=1S/C25H41N3O3/c1-19(2)11-14-27-25(30)21-9-8-10-23-22(21)17-28(15-12-20(3)4)18-24(29)26-13-6-5-7-16-31-23/h8-10,19-20H,5-7,11-18H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyNBHHISYZUGLJPI-UHFFFAOYSA-N
XLogP3.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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-(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
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
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 N,11-bis(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,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide (CID 133073724) is N,11-bis(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,11-bis(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,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide is CC(C)CCNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2.
What is the InChIKey of N,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
The InChIKey is NBHHISYZUGLJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-19(2)11-14-27-25(30)21-9-8-10-23-22(21)17-28(15-12-20(3)4)18-24(29)26-13-6-5-7-16-31-23/h8-10,19-20H,5-7,11-18H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of N,11-bis(3-methylbutyl)-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-14-carboxamide?
N,11-bis(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 431.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,11-bis(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 133073724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).