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

C31H44N4O4 — CID 22421407

IUPAC3-[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
SMILESCCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C31H44N4O4/c1-6-34(7-2)16-17-35-27(29(37)33-23-13-9-11-20(4)21(23)5)31-15-14-24(39-31)25(26(31)30(35)38)28(36)32-22-12-8-10-19(3)18-22/h8,10,12,14-15,18,20-21,23-27H,6-7,9,11,13,16-17H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyOJFKXHPCEWVHFU-UHFFFAOYSA-N
MW536.72 g/mol
LogP3.37
Rot. Bonds9

About 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

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 (PubChem CID 22421407) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID22421407
Molecular FormulaC31H44N4O4
Molecular Weight536.72 g/mol
Exact Mass536.34
IUPAC Name3-[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
SMILESCCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C31H44N4O4/c1-6-34(7-2)16-17-35-27(29(37)33-23-13-9-11-20(4)21(23)5)31-15-14-24(39-31)25(26(31)30(35)38)28(36)32-22-12-8-10-19(3)18-22/h8,10,12,14-15,18,20-21,23-27H,6-7,9,11,13,16-17H2,1-5H3,(H,32,36)(H,33,37)
InChIKeyOJFKXHPCEWVHFU-UHFFFAOYSA-N
XLogP3.37
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCN1C(=O)C2C(C(=O)Nc3cccc(C)c3)C3C=CC2(O3)C1C(=O)NC1CCCC(C)C1C.
What is the InChIKey of 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?
The InChIKey is OJFKXHPCEWVHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-6-34(7-2)16-17-35-27(29(37)33-23-13-9-11-20(4)21(23)5)31-15-14-24(39-31)25(26(31)30(35)38)28(36)32-22-12-8-10-19(3)18-22/h8,10,12,14-15,18,20-21,23-27H,6-7,9,11,13,16-17H2,1-5H3,(H,32,36)(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 536.72 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22421407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).