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

C35H42ClN3O5 — CID 23840791

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

(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840791) has the molecular formula C35H42ClN3O5 and a molecular weight of 620.19 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840791
• Molecular Formula: C35H42ClN3O5
• Molecular Weight: 620.19 g/mol
• Exact Mass: 619.28
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C35H42ClN3O5/c1-5-20-37(22-24-12-10-9-11-13-24)31(41)28-29-32(42)39(26(7-3)23-40)30(35(29)19-18-34(28,8-4)44-35)33(43)38(21-6-2)27-16-14-25(36)15-17-27/h5-6,9-17,26,28-30,40H,1-2,7-8,18-23H2,3-4H3/t26?,28-,29-,30?,34+,35?/m0/s1
• InChIKey: JNRMSAOVJCONHM-JHDOXGIESA-N
• XLogP: 5.00
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.19
LogP ≤ 5	5.00
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,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840791) is (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(C(CC)CO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@@]1(CC)O3.

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

The InChIKey is JNRMSAOVJCONHM-JHDOXGIESA-N. The full InChI is InChI=1S/C35H42ClN3O5/c1-5-20-37(22-24-12-10-9-11-13-24)31(41)28-29-32(42)39(26(7-3)23-40)30(35(29)19-18-34(28,8-4)44-35)33(43)38(21-6-2)27-16-14-25(36)15-17-27/h5-6,9-17,26,28-30,40H,1-2,7-8,18-23H2,3-4H3/t26?,28-,29-,30?,34+,35?/m0/s1.

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

(5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 620.19 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-2-N-(4-chlorophenyl)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).