6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C24H31N3O4 — CID 646943

IUPAC6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)N1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C24H31N3O4/c1-14(2)27-19(21(29)26-23(3,4)5)24-12-11-16(31-24)17(18(24)22(27)30)20(28)25-13-15-9-7-6-8-10-15/h6-12,14,16-19H,13H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyIFAWXFBHEBGLFS-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.78
Rot. Bonds5

About 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 646943) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID646943
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(C)N1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIInChI=1S/C24H31N3O4/c1-14(2)27-19(21(29)26-23(3,4)5)24-12-11-16(31-24)17(18(24)22(27)30)20(28)25-13-15-9-7-6-8-10-15/h6-12,14,16-19H,13H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyIFAWXFBHEBGLFS-UHFFFAOYSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

Ethyl 2-[6-[(4-fluorophenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5307639
Ethyl 2-[4-oxo-6-(2-phenylethylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308085
Ethyl 2-[6-[(4-methylphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5309435
3-Allyl-7-methyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 647268
3-Cyclopropyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 654448
7-Methyl-4-oxo-3-phenyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-amide 2-cyclopentylamide
CID 3221228
N-(3-methoxypropyl)-2-(4-methylbenzyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide
CID 3245502
2-N-cyclohexyl-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 15994649
3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 22421407
2-N-cyclohexyl-3-[3-(diethylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 24793789
3-Allyl-7-methyl-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 6-benzylamide 2-tert-butylamide
CID 648478
4-Oxo-3-prop-2-ynyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-2,6-dicarboxylic acid 2-(4-methoxy-benzylamide) 6-methylamide
CID 651750

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 646943) is 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)N1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C.
What is the InChIKey of 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IFAWXFBHEBGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-14(2)27-19(21(29)26-23(3,4)5)24-12-11-16(31-24)17(18(24)22(27)30)20(28)25-13-15-9-7-6-8-10-15/h6-12,14,16-19H,13H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 425.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-tert-butyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 646943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).