(5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H45N3O5 — CID 23784659

About (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 23784659) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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: 23784659
• Molecular Formula: C28H45N3O5
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.34
• IUPAC Name: (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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(CCCCO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C28H45N3O5/c1-8-13-29(14-9-2)24(33)21-22-25(34)31(16-11-12-17-32)23(26(35)30(15-10-3)19(4)5)28(22)18-20(6)27(21,7)36-28/h8,10,19-23,32H,1,3,9,11-18H2,2,4-7H3/t20?,21-,22-,23?,27+,28?/m0/s1
• InChIKey: IUWQZGDDOITXOW-ZVTUHZLFSA-N
• XLogP: 2.62
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 23784659) is (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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(CCCCO)C(C(=O)N(CC=C)C(C)C)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 IUWQZGDDOITXOW-ZVTUHZLFSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-8-13-29(14-9-2)24(33)21-22-25(34)31(16-11-12-17-32)23(26(35)30(15-10-3)19(4)5)28(22)18-20(6)27(21,7)36-28/h8,10,19-23,32H,1,3,9,11-18H2,2,4-7H3/t20?,21-,22-,23?,27+,28?/m0/s1.

What are the key properties of (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 503.68 g/mol, XLogP of 2.62, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-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 23784659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).