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

C32H44N4O5 — CID 129437112

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

(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437112) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-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)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437112
• Molecular Formula: C32H44N4O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.33
• IUPAC Name: (1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C32H44N4O5/c1-3-23-11-7-8-18-35(23)19-20-36-28(30(38)34-21-9-5-4-6-10-21)32-17-16-25(41-32)26(27(32)31(36)39)29(37)33-22-12-14-24(40-2)15-13-22/h12-17,21,23,25-28H,3-11,18-20H2,1-2H3,(H,33,37)(H,34,38)/t23-,25+,26-,27+,28+,32+/m1/s1
• InChIKey: VYJVJQGVILDYNS-MHDRXCIJSA-N
• XLogP: 3.50
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-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)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437112) is (1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-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)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-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)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC[C@@H]1CCCCN1CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OC)cc3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

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

The InChIKey is VYJVJQGVILDYNS-MHDRXCIJSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-3-23-11-7-8-18-35(23)19-20-36-28(30(38)34-21-9-5-4-6-10-21)32-17-16-25(41-32)26(27(32)31(36)39)29(37)33-22-12-14-24(40-2)15-13-22/h12-17,21,23,25-28H,3-11,18-20H2,1-2H3,(H,33,37)(H,34,38)/t23-,25+,26-,27+,28+,32+/m1/s1.

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

(1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 564.73 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-2-N-cyclohexyl-3-[2-[(2R)-2-ethylpiperidin-1-yl]ethyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).