(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H43N3O5 — CID 23980360

About (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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 23980360) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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: 23980360
• Molecular Formula: C35H43N3O5
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.32
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)O3
• InChI: InChI=1S/C35H43N3O5/c1-6-18-36(23-26-12-9-8-10-13-26)31(40)28-29-32(41)38(20-11-21-39)30(35(29)17-16-34(28,5)43-35)33(42)37(19-7-2)27-22-24(3)14-15-25(27)4/h6-10,12-15,22,28-30,39H,1-2,11,16-21,23H2,3-5H3/t28-,29+,30?,34+,35?/m1/s1
• InChIKey: FAYPWKGIYJFKDJ-NFYGCMQSSA-N
• XLogP: 4.18
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.18
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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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 23980360) is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(C)O3.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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 FAYPWKGIYJFKDJ-NFYGCMQSSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-6-18-36(23-26-12-9-8-10-13-26)31(40)28-29-32(41)38(20-11-21-39)30(35(29)17-16-34(28,5)43-35)33(42)37(19-7-2)27-22-24(3)14-15-25(27)4/h6-10,12-15,22,28-30,39H,1-2,11,16-21,23H2,3-5H3/t28-,29+,30?,34+,35?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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 585.75 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-7-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 23980360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).