6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H32ClN3O4 — CID 4196198

IUPAC6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(c1ccccc1)N1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C30H32ClN3O4/c1-18(19-8-4-2-5-9-19)34-26(28(36)33-21-10-6-3-7-11-21)30-17-16-23(38-30)24(25(30)29(34)37)27(35)32-22-14-12-20(31)13-15-22/h2,4-5,8-9,12-18,21,23-26H,3,6-7,10-11H2,1H3,(H,32,35)(H,33,36)
InChIKeyZUPMCBYNPHVWIR-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.64
Rot. Bonds6

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

6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 4196198) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID4196198
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC Name6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCC(c1ccccc1)N1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C30H32ClN3O4/c1-18(19-8-4-2-5-9-19)34-26(28(36)33-21-10-6-3-7-11-21)30-17-16-23(38-30)24(25(30)29(34)37)27(35)32-22-14-12-20(31)13-15-22/h2,4-5,8-9,12-18,21,23-26H,3,6-7,10-11H2,1H3,(H,32,35)(H,33,36)
InChIKeyZUPMCBYNPHVWIR-UHFFFAOYSA-N
XLogP4.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 4196198) is 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(c1ccccc1)N1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.
What is the InChIKey of 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is ZUPMCBYNPHVWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-18(19-8-4-2-5-9-19)34-26(28(36)33-21-10-6-3-7-11-21)30-17-16-23(38-30)24(25(30)29(34)37)27(35)32-22-14-12-20(31)13-15-22/h2,4-5,8-9,12-18,21,23-26H,3,6-7,10-11H2,1H3,(H,32,35)(H,33,36).
What are the key properties of 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 534.06 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-3-(1-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 4196198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).