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

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

6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46504020) has the molecular formula C30H41BrN4O4 and a molecular weight of 601.59 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	46504020
Molecular Formula	C30H41BrN4O4
Molecular Weight	601.59 g/mol
Exact Mass	600.23
IUPAC Name	6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCCN(C)CCCN1C(=O)C2C(C(=O)Nc3ccc(Br)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
InChI	InChI=1S/C30H41BrN4O4/c1-3-4-17-34(2)18-8-19-35-26(28(37)33-21-9-6-5-7-10-21)30-16-15-23(39-30)24(25(30)29(35)38)27(36)32-22-13-11-20(31)12-14-22/h11-16,21,23-26H,3-10,17-19H2,1-2H3,(H,32,36)(H,33,37)
InChIKey	QGTPYAFXZQQBLP-UHFFFAOYSA-N
XLogP	4.11
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46504020) is 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-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 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCN(C)CCCN1C(=O)C2C(C(=O)Nc3ccc(Br)cc3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

What is the InChIKey of 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is QGTPYAFXZQQBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN4O4/c1-3-4-17-34(2)18-8-19-35-26(28(37)33-21-9-6-5-7-10-21)30-16-15-23(39-30)24(25(30)29(35)38)27(36)32-22-13-11-20(31)12-14-22/h11-16,21,23-26H,3-10,17-19H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-2-N-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-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 601.59 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-bromophenyl)-3-[3-[butyl(methyl)amino]propyl]-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 46504020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).