2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C32H35N3O7 — CID 15993832

IUPAC2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H35N3O7/c1-39-21-11-7-10-20(16-21)34-29(36)26-25-14-15-32(42-25)27(26)31(38)35(28(32)30(37)33-19-8-3-2-4-9-19)17-22-18-40-23-12-5-6-13-24(23)41-22/h5-7,10-16,19,22,25-28H,2-4,8-9,17-18H2,1H3,(H,33,37)(H,34,36)
InChIKeyNBJXNCDEKOQBAB-UHFFFAOYSA-N
MW573.65 g/mol
LogP3.07
Rot. Bonds7

About 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 15993832) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID15993832
Molecular FormulaC32H35N3O7
Molecular Weight573.65 g/mol
Exact Mass573.25
IUPAC Name2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H35N3O7/c1-39-21-11-7-10-20(16-21)34-29(36)26-25-14-15-32(42-25)27(26)31(38)35(28(32)30(37)33-19-8-3-2-4-9-19)17-22-18-40-23-12-5-6-13-24(23)41-22/h5-7,10-16,19,22,25-28H,2-4,8-9,17-18H2,1H3,(H,33,37)(H,34,36)
InChIKeyNBJXNCDEKOQBAB-UHFFFAOYSA-N
XLogP3.07
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 15993832) is 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCCC2)c1.
What is the InChIKey of 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NBJXNCDEKOQBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-39-21-11-7-10-20(16-21)34-29(36)26-25-14-15-32(42-25)27(26)31(38)35(28(32)30(37)33-19-8-3-2-4-9-19)17-22-18-40-23-12-5-6-13-24(23)41-22/h5-7,10-16,19,22,25-28H,2-4,8-9,17-18H2,1H3,(H,33,37)(H,34,36).
What are the key properties of 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 573.65 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-N-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 15993832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).