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

C27H34ClN3O5 — CID 99749022

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

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99749022) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 99749022
• Molecular Formula: C27H34ClN3O5
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.22
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COCCCN1C(=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/C27H34ClN3O5/c1-16-9-10-18(15-19(16)28)30-24(32)21-20-11-12-27(36-20)22(21)26(34)31(13-6-14-35-2)23(27)25(33)29-17-7-4-3-5-8-17/h9-12,15,17,20-23H,3-8,13-14H2,1-2H3,(H,29,33)(H,30,32)/t20-,21+,22-,23-,27-/m0/s1
• InChIKey: JUMJEXOMYSVIRW-PTQXBCKZSA-N
• XLogP: 3.22
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99749022) is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COCCCN1C(=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,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is JUMJEXOMYSVIRW-PTQXBCKZSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-16-9-10-18(15-19(16)28)30-24(32)21-20-11-12-27(36-20)22(21)26(34)31(13-6-14-35-2)23(27)25(33)29-17-7-4-3-5-8-17/h9-12,15,17,20-23H,3-8,13-14H2,1-2H3,(H,29,33)(H,30,32)/t20-,21+,22-,23-,27-/m0/s1.

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

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 516.04 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-cyclohexyl-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99749022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).