(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H36ClN3O5 — CID 23868277

About (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 23868277) has the molecular formula C28H36ClN3O5 and a molecular weight of 530.07 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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: 23868277
• Molecular Formula: C28H36ClN3O5
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.23
• IUPAC Name: (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C28H36ClN3O5/c1-6-14-30(5)24(34)20-21-25(35)32(16-17-33)23(28(21)13-12-27(20,8-3)37-28)26(36)31(15-7-2)22-18(4)10-9-11-19(22)29/h6-7,9-11,20-21,23,33H,1-2,8,12-17H2,3-5H3/t20-,21+,23?,27+,28?/m1/s1
• InChIKey: UAFWPPSLKQHUBV-OEJMUSALSA-N
• XLogP: 2.96
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	2.96
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-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23868277) is (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)c3c(C)cccc3Cl)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 UAFWPPSLKQHUBV-OEJMUSALSA-N. The full InChI is InChI=1S/C28H36ClN3O5/c1-6-14-30(5)24(34)20-21-25(35)32(16-17-33)23(28(21)13-12-27(20,8-3)37-28)26(36)31(15-7-2)22-18(4)10-9-11-19(22)29/h6-7,9-11,20-21,23,33H,1-2,8,12-17H2,3-5H3/t20-,21+,23?,27+,28?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-(2-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 530.07 g/mol, XLogP of 2.96, 10 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-chloro-6-methylphenyl)-7-ethyl-3-(2-hydroxyethyl)-6-N-methyl-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 23868277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).