(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H38BrN3O6 — CID 23926067

About (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926067) has the molecular formula C29H38BrN3O6 and a molecular weight of 604.54 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926067
• Molecular Formula: C29H38BrN3O6
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.19
• IUPAC Name: (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C29H38BrN3O6/c1-6-13-31(18(4)5)28(37)25-29-17-21(30)24(39-29)22(23(29)27(36)33(25)15-16-34)26(35)32(14-7-2)19-9-11-20(12-10-19)38-8-3/h6-7,9-12,18,21-25,34H,1-2,8,13-17H2,3-5H3/t21?,22-,23+,24-,25?,29?/m1/s1
• InChIKey: DFWDGNSFLNJADP-BYMNLNLBSA-N
• XLogP: 2.77
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926067) is (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)C)N(CCO)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DFWDGNSFLNJADP-BYMNLNLBSA-N. The full InChI is InChI=1S/C29H38BrN3O6/c1-6-13-31(18(4)5)28(37)25-29-17-21(30)24(39-29)22(23(29)27(36)33(25)15-16-34)26(35)32(14-7-2)19-9-11-20(12-10-19)38-8-3/h6-7,9-12,18,21-25,34H,1-2,8,13-17H2,3-5H3/t21?,22-,23+,24-,25?,29?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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 604.54 g/mol, XLogP of 2.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-2-N-propan-2-yl-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 23926067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).