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

C34H39N3O7 — CID 15993829

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C34H39N3O7/c1-19-7-6-8-24(20(19)2)36-32(39)30-34-16-15-27(44-34)28(31(38)35-21-11-13-22(41-3)14-12-21)29(34)33(40)37(30)17-23-18-42-25-9-4-5-10-26(25)43-23/h4-5,9-16,19-20,23-24,27-30H,6-8,17-18H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyNQXWXYRJFXOJGZ-UHFFFAOYSA-N
MW601.70 g/mol
LogP3.57
Rot. Bonds7

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

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 15993829) has the molecular formula C34H39N3O7 and a molecular weight of 601.70 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID15993829
Molecular FormulaC34H39N3O7
Molecular Weight601.70 g/mol
Exact Mass601.28
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCC(C)C2C)cc1
InChIInChI=1S/C34H39N3O7/c1-19-7-6-8-24(20(19)2)36-32(39)30-34-16-15-27(44-34)28(31(38)35-21-11-13-22(41-3)14-12-21)29(34)33(40)37(30)17-23-18-42-25-9-4-5-10-26(25)43-23/h4-5,9-16,19-20,23-24,27-30H,6-8,17-18H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyNQXWXYRJFXOJGZ-UHFFFAOYSA-N
XLogP3.57
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.57
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 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 15993829) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CC2COc3ccccc3O2)C4C(=O)NC2CCCC(C)C2C)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is NQXWXYRJFXOJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O7/c1-19-7-6-8-24(20(19)2)36-32(39)30-34-16-15-27(44-34)28(31(38)35-21-11-13-22(41-3)14-12-21)29(34)33(40)37(30)17-23-18-42-25-9-4-5-10-26(25)43-23/h4-5,9-16,19-20,23-24,27-30H,6-8,17-18H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 601.70 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 15993829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).