(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride

C31H43ClN4O6 — CID 146051516

About (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride (PubChem CID 146051516) has the molecular formula C31H43ClN4O6 and a molecular weight of 603.16 g/mol. Its IUPAC name is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride.

Molecular Properties

• Compound Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride
• PubChem CID: 146051516
• Molecular Formula: C31H43ClN4O6
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.29
• IUPAC Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride
• SMILES: COc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CCN3CCOCC3)C(=O)[C@H]24)cc1.Cl
• InChI: InChI=1S/C31H42N4O6.ClH/c1-19-5-4-6-23(20(19)2)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-7-9-22(39-3)10-8-21)26(31)30(38)35(27)14-13-34-15-17-40-18-16-34;/h7-12,19-20,23-27H,4-6,13-18H2,1-3H3,(H,32,36)(H,33,37);1H/t19?,20?,23?,24-,25?,26-,27?,31?;/m0./s1
• InChIKey: GPMPXBAZKPOVAD-JKERWDSRSA-N
• XLogP: 2.48
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride?

The IUPAC name of (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride (CID 146051516) is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride.

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

The canonical SMILES for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride is COc1ccc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CCN3CCOCC3)C(=O)[C@H]24)cc1.Cl.

What is the InChIKey of (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride?

The InChIKey is GPMPXBAZKPOVAD-JKERWDSRSA-N. The full InChI is InChI=1S/C31H42N4O6.ClH/c1-19-5-4-6-23(20(19)2)33-29(37)27-31-12-11-24(41-31)25(28(36)32-21-7-9-22(39-3)10-8-21)26(31)30(38)35(27)14-13-34-15-17-40-18-16-34;/h7-12,19-20,23-27H,4-6,13-18H2,1-3H3,(H,32,36)(H,33,37);1H/t19?,20?,23?,24-,25?,26-,27?,31?;/m0./s1.

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride has a molecular weight of 603.16 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide;hydrochloride is sourced from PubChem (CID 146051516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).