3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C29H39ClN4O4 — CID 22421466

IUPAC3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C29H39ClN4O4/c1-3-4-16-33(2)17-18-34-25(27(36)32-20-8-6-5-7-9-20)29-15-14-22(38-29)23(24(29)28(34)37)26(35)31-21-12-10-19(30)11-13-21/h10-15,20,22-25H,3-9,16-18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyAKWHLMBRLCAGNW-UHFFFAOYSA-N
MW543.11 g/mol
LogP3.61
Rot. Bonds10

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

3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 22421466) has the molecular formula C29H39ClN4O4 and a molecular weight of 543.11 g/mol. Its IUPAC name is 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID22421466
Molecular FormulaC29H39ClN4O4
Molecular Weight543.11 g/mol
Exact Mass542.27
IUPAC Name3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChIInChI=1S/C29H39ClN4O4/c1-3-4-16-33(2)17-18-34-25(27(36)32-20-8-6-5-7-9-20)29-15-14-22(38-29)23(24(29)28(34)37)26(35)31-21-12-10-19(30)11-13-21/h10-15,20,22-25H,3-9,16-18H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyAKWHLMBRLCAGNW-UHFFFAOYSA-N
XLogP3.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.11
LogP ≤ 53.61
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-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 22421466) is 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-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-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCN1C(=O)C2C(C(=O)Nc3ccc(Cl)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.
What is the InChIKey of 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is AKWHLMBRLCAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O4/c1-3-4-16-33(2)17-18-34-25(27(36)32-20-8-6-5-7-9-20)29-15-14-22(38-29)23(24(29)28(34)37)26(35)31-21-12-10-19(30)11-13-21/h10-15,20,22-25H,3-9,16-18H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 543.11 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl(methyl)amino]ethyl]-6-N-(4-chlorophenyl)-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 22421466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).