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

C31H42N4O4 — CID 15994649

IUPAC2-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
SMILESCc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H42N4O4/c1-20-17-21(2)19-23(18-20)33-28(36)25-24-11-12-31(39-24)26(25)30(38)35(16-15-34-13-7-4-8-14-34)27(31)29(37)32-22-9-5-3-6-10-22/h11-12,17-19,22,24-27H,3-10,13-16H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyHAGZTRCOFZNZBW-UHFFFAOYSA-N
MW534.70 g/mol
LogP3.33
Rot. Bonds7

About 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

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 (PubChem CID 15994649) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID15994649
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Name2-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
SMILESCc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H42N4O4/c1-20-17-21(2)19-23(18-20)33-28(36)25-24-11-12-31(39-24)26(25)30(38)35(16-15-34-13-7-4-8-14-34)27(31)29(37)32-22-9-5-3-6-10-22/h11-12,17-19,22,24-27H,3-10,13-16H2,1-2H3,(H,32,37)(H,33,36)
InChIKeyHAGZTRCOFZNZBW-UHFFFAOYSA-N
XLogP3.33
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 53.33
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(NC(=O)C2C3C=CC4(O3)C2C(=O)N(CCN2CCCCC2)C4C(=O)NC2CCCCC2)c1.
What is the InChIKey of 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?
The InChIKey is HAGZTRCOFZNZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-20-17-21(2)19-23(18-20)33-28(36)25-24-11-12-31(39-24)26(25)30(38)35(16-15-34-13-7-4-8-14-34)27(31)29(37)32-22-9-5-3-6-10-22/h11-12,17-19,22,24-27H,3-10,13-16H2,1-2H3,(H,32,37)(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 534.70 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15994649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).