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

C24H32BrN3O5 — CID 23982176

IUPAC(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C24H32BrN3O5/c1-13-7-8-14(2)16(11-13)27-22(31)20-24-12-15(25)19(33-24)17(21(30)26-3)18(24)23(32)28(20)9-5-4-6-10-29/h7-8,11,15,17-20,29H,4-6,9-10,12H2,1-3H3,(H,26,30)(H,27,31)/t15?,17-,18-,19-,20?,24?/m0/s1
InChIKeyZTMBVPURMAXQHK-WXVCDPEISA-N
MW522.44 g/mol
LogP1.90
Rot. Bonds8

About (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982176) has the molecular formula C24H32BrN3O5 and a molecular weight of 522.44 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23982176
Molecular FormulaC24H32BrN3O5
Molecular Weight522.44 g/mol
Exact Mass521.15
IUPAC Name(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)Nc3cc(C)ccc3C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C24H32BrN3O5/c1-13-7-8-14(2)16(11-13)27-22(31)20-24-12-15(25)19(33-24)17(21(30)26-3)18(24)23(32)28(20)9-5-4-6-10-29/h7-8,11,15,17-20,29H,4-6,9-10,12H2,1-3H3,(H,26,30)(H,27,31)/t15?,17-,18-,19-,20?,24?/m0/s1
InChIKeyZTMBVPURMAXQHK-WXVCDPEISA-N
XLogP1.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814491
ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978614
(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841967
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898416
(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870404
(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
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783065
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924778
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953236
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843138
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898399
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753463

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982176) is (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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)Nc3cc(C)ccc3C)C23CC(Br)[C@@H]1O3.
What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is ZTMBVPURMAXQHK-WXVCDPEISA-N. The full InChI is InChI=1S/C24H32BrN3O5/c1-13-7-8-14(2)16(11-13)27-22(31)20-24-12-15(25)19(33-24)17(21(30)26-3)18(24)23(32)28(20)9-5-4-6-10-29/h7-8,11,15,17-20,29H,4-6,9-10,12H2,1-3H3,(H,26,30)(H,27,31)/t15?,17-,18-,19-,20?,24?/m0/s1.
What are the key properties of (5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-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 522.44 g/mol, XLogP of 1.90, 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-(2,5-dimethylphenyl)-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 23982176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).