(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049422) has the molecular formula C30H32BrN3O5 and a molecular weight of 594.51 g/mol. Its IUPAC name is (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049422
Molecular Formula	C30H32BrN3O5
Molecular Weight	594.51 g/mol
Exact Mass	593.15
IUPAC Name	(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	COc1ccc(CN2C(=O)[C@H]3C(C(=O)Nc4ccc(Br)cc4)[C@H]4C=CC3(O4)C2C(=O)NC2CCCCC2)cc1
InChI	InChI=1S/C30H32BrN3O5/c1-38-22-13-7-18(8-14-22)17-34-26(28(36)33-20-5-3-2-4-6-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)32-21-11-9-19(31)10-12-21/h7-16,20,23-26H,2-6,17H2,1H3,(H,32,35)(H,33,36)/t23-,24?,25-,26?,30?/m1/s1
InChIKey	PORMEULAGFQOOO-DOEILYTDSA-N
XLogP	4.20
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	4.20
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 (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049422) is (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CN2C(=O)[C@H]3C(C(=O)Nc4ccc(Br)cc4)[C@H]4C=CC3(O4)C2C(=O)NC2CCCCC2)cc1.

What is the InChIKey of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is PORMEULAGFQOOO-DOEILYTDSA-N. The full InChI is InChI=1S/C30H32BrN3O5/c1-38-22-13-7-18(8-14-22)17-34-26(28(36)33-20-5-3-2-4-6-20)30-16-15-23(39-30)24(25(30)29(34)37)27(35)32-21-11-9-19(31)10-12-21/h7-16,20,23-26H,2-6,17H2,1H3,(H,32,35)(H,33,36)/t23-,24?,25-,26?,30?/m1/s1.

What are the key properties of (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 594.51 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).