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

C29H38ClN3O4 — CID 100619116

About (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100619116) has the molecular formula C29H38ClN3O4 and a molecular weight of 528.09 g/mol. Its IUPAC name is (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100619116
• Molecular Formula: C29H38ClN3O4
• Molecular Weight: 528.09 g/mol
• Exact Mass: 527.26
• IUPAC Name: (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C29H38ClN3O4/c1-3-4-5-9-16-33-25(27(35)31-19-10-7-6-8-11-19)29-15-14-22(37-29)23(24(29)28(33)36)26(34)32-20-13-12-18(2)21(30)17-20/h12-15,17,19,22-25H,3-11,16H2,1-2H3,(H,31,35)(H,32,34)/t22-,23-,24-,25-,29+/m1/s1
• InChIKey: KLSLPNLWTHNIKR-LPSUVQJGSA-N
• XLogP: 4.77
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.09
LogP ≤ 5	4.77
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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-hexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100619116) is (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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(C)c(Cl)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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 KLSLPNLWTHNIKR-LPSUVQJGSA-N. The full InChI is InChI=1S/C29H38ClN3O4/c1-3-4-5-9-16-33-25(27(35)31-19-10-7-6-8-11-19)29-15-14-22(37-29)23(24(29)28(33)36)26(34)32-20-13-12-18(2)21(30)17-20/h12-15,17,19,22-25H,3-11,16H2,1-2H3,(H,31,35)(H,32,34)/t22-,23-,24-,25-,29+/m1/s1.

What are the key properties of (1S,2S,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-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-(3-chloro-4-methylphenyl)-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 528.09 g/mol, XLogP of 4.77, 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-(3-chloro-4-methylphenyl)-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 100619116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).