(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

About (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784496) has the molecular formula C23H29BrClN3O5 and a molecular weight of 542.86 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID	23784496
Molecular Formula	C23H29BrClN3O5
Molecular Weight	542.86 g/mol
Exact Mass	541.10
IUPAC Name	(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILES	CNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3
InChI	InChI=1S/C23H29BrClN3O5/c1-12-7-6-8-14(25)17(12)27-21(31)19-23-11-13(24)18(33-23)15(20(30)26-2)16(23)22(32)28(19)9-4-3-5-10-29/h6-8,13,15-16,18-19,29H,3-5,9-11H2,1-2H3,(H,26,30)(H,27,31)/t13?,15-,16-,18-,19?,23?/m0/s1
InChIKey	QEJCCGTWVXAURZ-UCPBXHAGSA-N
XLogP	2.24
TPSA	107.97 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.86
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784496) is (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3c(C)cccc3Cl)C23CC(Br)[C@@H]1O3.

What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is QEJCCGTWVXAURZ-UCPBXHAGSA-N. The full InChI is InChI=1S/C23H29BrClN3O5/c1-12-7-6-8-14(25)17(12)27-21(31)19-23-11-13(24)18(33-23)15(20(30)26-2)16(23)22(32)28(19)9-4-3-5-10-29/h6-8,13,15-16,18-19,29H,3-5,9-11H2,1-2H3,(H,26,30)(H,27,31)/t13?,15-,16-,18-,19?,23?/m0/s1.

What are the key properties of (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 542.86 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).