(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100617591) has the molecular formula C28H36BrN3O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	100617591
Molecular Formula	C28H36BrN3O4
Molecular Weight	558.52 g/mol
Exact Mass	557.19
IUPAC Name	(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
InChI	InChI=1S/C28H36BrN3O4/c1-2-3-4-8-17-32-24(26(34)31-19-9-6-5-7-10-19)28-16-15-21(36-28)22(23(28)27(32)35)25(33)30-20-13-11-18(29)12-14-20/h11-16,19,21-24H,2-10,17H2,1H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-,28+/m1/s1
InChIKey	DOUGMLWDCXCBBD-PCQQEBMQSA-N
XLogP	4.57
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100617591) is (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCCCCN1C(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is DOUGMLWDCXCBBD-PCQQEBMQSA-N. The full InChI is InChI=1S/C28H36BrN3O4/c1-2-3-4-8-17-32-24(26(34)31-19-9-6-5-7-10-19)28-16-15-21(36-28)22(23(28)27(32)35)25(33)30-20-13-11-18(29)12-14-20/h11-16,19,21-24H,2-10,17H2,1H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-,28+/m1/s1.

What are the key properties of (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 558.52 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S,6S,7R)-6-N-(4-bromophenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100617591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).