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

C30H32ClN3O5 — CID 164636297

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

(1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 164636297) has the molecular formula C30H32ClN3O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 164636297
• Molecular Formula: C30H32ClN3O5
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.20
• IUPAC Name: (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(CN2C(=O)[C@H]3C(C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)C2C(=O)NC2CCCCC2)c1
• InChI: InChI=1S/C30H32ClN3O5/c1-38-22-12-5-7-18(15-22)17-34-26(28(36)32-20-9-3-2-4-10-20)30-14-13-23(39-30)24(25(30)29(34)37)27(35)33-21-11-6-8-19(31)16-21/h5-8,11-16,20,23-26H,2-4,9-10,17H2,1H3,(H,32,36)(H,33,35)/t23-,24?,25-,26?,30+/m1/s1
• InChIKey: WQRUZMPBNBUMDH-PBSWICQFSA-N
• XLogP: 4.09
• TPSA: 96.97 Ų
• 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	550.06
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 164636297) is (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-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 (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)[C@H]3C(C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)C2C(=O)NC2CCCCC2)c1.

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

The InChIKey is WQRUZMPBNBUMDH-PBSWICQFSA-N. The full InChI is InChI=1S/C30H32ClN3O5/c1-38-22-12-5-7-18(15-22)17-34-26(28(36)32-20-9-3-2-4-10-20)30-14-13-23(39-30)24(25(30)29(34)37)27(35)33-21-11-6-8-19(31)16-21/h5-8,11-16,20,23-26H,2-4,9-10,17H2,1H3,(H,32,36)(H,33,35)/t23-,24?,25-,26?,30+/m1/s1.

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

(1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.06 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,7R)-6-N-(3-chlorophenyl)-2-N-cyclohexyl-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 164636297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).