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

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

(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982093) has the molecular formula C21H33BrN4O6 and a molecular weight of 517.42 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23982093
Molecular Formula	C21H33BrN4O6
Molecular Weight	517.42 g/mol
Exact Mass	516.16
IUPAC Name	(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CCCNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)NCCN3CCOCC3)C23CC(Br)[C@@H]1O3
InChI	InChI=1S/C21H33BrN4O6/c1-2-3-23-18(28)14-15-20(30)26(6-9-27)17(21(15)12-13(22)16(14)32-21)19(29)24-4-5-25-7-10-31-11-8-25/h13-17,27H,2-12H2,1H3,(H,23,28)(H,24,29)/t13?,14-,15-,16-,17?,21?/m0/s1
InChIKey	ZSZXJEPQBYCIIP-HKXKBOTHSA-N
XLogP	-1.30
TPSA	120.44 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982093) is (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)NCCN3CCOCC3)C23CC(Br)[C@@H]1O3.

What is the InChIKey of (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is ZSZXJEPQBYCIIP-HKXKBOTHSA-N. The full InChI is InChI=1S/C21H33BrN4O6/c1-2-3-23-18(28)14-15-20(30)26(6-9-27)17(21(15)12-13(22)16(14)32-21)19(29)24-4-5-25-7-10-31-11-8-25/h13-17,27H,2-12H2,1H3,(H,23,28)(H,24,29)/t13?,14-,15-,16-,17?,21?/m0/s1.

What are the key properties of (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 517.42 g/mol, XLogP of -1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23982093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).