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

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

(5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755302) has the molecular formula C25H33BrN4O6 and a molecular weight of 565.47 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23755302
Molecular Formula	C25H33BrN4O6
Molecular Weight	565.47 g/mol
Exact Mass	564.16
IUPAC Name	(5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	O=C(NCCN1CCOCC1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3OC12CC3Br
InChI	InChI=1S/C25H33BrN4O6/c26-17-15-25-19(18(20(17)36-25)22(32)28-16-5-2-1-3-6-16)24(34)30(8-4-12-31)21(25)23(33)27-7-9-29-10-13-35-14-11-29/h1-3,5-6,17-21,31H,4,7-15H2,(H,27,33)(H,28,32)/t17?,18-,19-,20-,21?,25?/m0/s1
InChIKey	VPHDLMMWEMYHPG-PCVVCRFLSA-N
XLogP	0.20
TPSA	120.44 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	0.20
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-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755302) is (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-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-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCCN1CCOCC1)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is VPHDLMMWEMYHPG-PCVVCRFLSA-N. The full InChI is InChI=1S/C25H33BrN4O6/c26-17-15-25-19(18(20(17)36-25)22(32)28-16-5-2-1-3-6-16)24(34)30(8-4-12-31)21(25)23(33)27-7-9-29-10-13-35-14-11-29/h1-3,5-6,17-21,31H,4,7-15H2,(H,27,33)(H,28,32)/t17?,18-,19-,20-,21?,25?/m0/s1.

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

(5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 565.47 g/mol, XLogP of 0.20, 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-(3-hydroxypropyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23755302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).