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

C30H40N4O6 — CID 129435295

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

(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435295) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435295
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCOCC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1
• InChI: InChI=1S/C30H40N4O6/c1-19-6-3-4-9-22(19)32-28(36)26-30-11-10-23(40-30)24(27(35)31-20-7-5-8-21(18-20)38-2)25(30)29(37)34(26)13-12-33-14-16-39-17-15-33/h5,7-8,10-11,18-19,22-26H,3-4,6,9,12-17H2,1-2H3,(H,31,35)(H,32,36)/t19-,22-,23+,24-,25+,26+,30+/m0/s1
• InChIKey: DCDIFPGGULJLGA-HWUZBEKJSA-N
• XLogP: 1.81
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	1.81
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 (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435295) is (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCOCC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1.

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

The InChIKey is DCDIFPGGULJLGA-HWUZBEKJSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-19-6-3-4-9-22(19)32-28(36)26-30-11-10-23(40-30)24(27(35)31-20-7-5-8-21(18-20)38-2)25(30)29(37)34(26)13-12-33-14-16-39-17-15-33/h5,7-8,10-11,18-19,22-26H,3-4,6,9,12-17H2,1-2H3,(H,31,35)(H,32,36)/t19-,22-,23+,24-,25+,26+,30+/m0/s1.

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

(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 552.67 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).