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

C27H41BrN4O6 — CID 23870084

About (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 23870084) has the molecular formula C27H41BrN4O6 and a molecular weight of 597.55 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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: 23870084
• Molecular Formula: C27H41BrN4O6
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.22
• IUPAC Name: (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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(CCN1CCOCC1)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C27H41BrN4O6/c1-4-7-30(8-5-2)24(34)20-21-25(35)32(12-15-33)23(27(21)18-19(28)22(20)38-27)26(36)31(9-6-3)11-10-29-13-16-37-17-14-29/h4,6,19-23,33H,1,3,5,7-18H2,2H3/t19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: OZKKVOUESOINGJ-HSUZDRLVSA-N
• XLogP: 0.50
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 23870084) is (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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(CCN1CCOCC1)C(=O)C1N(CCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)CCC)[C@@H]3OC12CC3Br.

What is the InChIKey of (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 OZKKVOUESOINGJ-HSUZDRLVSA-N. The full InChI is InChI=1S/C27H41BrN4O6/c1-4-7-30(8-5-2)24(34)20-21-25(35)32(12-15-33)23(27(21)18-19(28)22(20)38-27)26(36)31(9-6-3)11-10-29-13-16-37-17-14-29/h4,6,19-23,33H,1,3,5,7-18H2,2H3/t19?,20-,21+,22-,23?,27?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 597.55 g/mol, XLogP of 0.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 23870084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).