(5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H42ClN3O5 — CID 23811654

About (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811654) has the molecular formula C35H42ClN3O5 and a molecular weight of 620.19 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811654
• Molecular Formula: C35H42ClN3O5
• Molecular Weight: 620.19 g/mol
• Exact Mass: 619.28
• IUPAC Name: (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C35H42ClN3O5/c1-5-20-37(21-6-2)31(41)28-29-32(42)39(27(23-40)24-14-10-9-11-15-24)30(35(29)19-18-34(28,8-4)44-35)33(43)38(22-7-3)26-17-13-12-16-25(26)36/h5,7,9-17,27-30,40H,1,3,6,8,18-23H2,2,4H3/t27-,28-,29+,30?,34+,35?/m1/s1
• InChIKey: IZXKIDXPWKFZCX-WNAFNNAMSA-N
• XLogP: 5.17
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.19
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811654) is (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IZXKIDXPWKFZCX-WNAFNNAMSA-N. The full InChI is InChI=1S/C35H42ClN3O5/c1-5-20-37(21-6-2)31(41)28-29-32(42)39(27(23-40)24-14-10-9-11-15-24)30(35(29)19-18-34(28,8-4)44-35)33(43)38(22-7-3)26-17-13-12-16-25(26)36/h5,7,9-17,27-30,40H,1,3,6,8,18-23H2,2,4H3/t27-,28-,29+,30?,34+,35?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 620.19 g/mol, XLogP of 5.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).