(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

C32H40BrN3O6 — CID 23841967

IUPAC(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
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3cc(C)ccc3C)N(CCCCCCO)C(=O)[C@H]24)cc1
InChIInChI=1S/C32H40BrN3O6/c1-4-41-22-13-11-21(12-14-22)34-29(38)25-26-31(40)36(15-7-5-6-8-16-37)28(32(26)18-23(33)27(25)42-32)30(39)35-24-17-19(2)9-10-20(24)3/h9-14,17,23,25-28,37H,4-8,15-16,18H2,1-3H3,(H,34,38)(H,35,39)/t23?,25-,26+,27-,28?,32?/m1/s1
InChIKeyQUXXALWWLMEXQS-ZVADNYIDSA-N
MW642.59 g/mol
LogP4.58
Rot. Bonds12

About (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

(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 (PubChem CID 23841967) has the molecular formula C32H40BrN3O6 and a molecular weight of 642.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23841967
Molecular FormulaC32H40BrN3O6
Molecular Weight642.59 g/mol
Exact Mass641.21
IUPAC Name(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
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3cc(C)ccc3C)N(CCCCCCO)C(=O)[C@H]24)cc1
InChIInChI=1S/C32H40BrN3O6/c1-4-41-22-13-11-21(12-14-22)34-29(38)25-26-31(40)36(15-7-5-6-8-16-37)28(32(26)18-23(33)27(25)42-32)30(39)35-24-17-19(2)9-10-20(24)3/h9-14,17,23,25-28,37H,4-8,15-16,18H2,1-3H3,(H,34,38)(H,35,39)/t23?,25-,26+,27-,28?,32?/m1/s1
InChIKeyQUXXALWWLMEXQS-ZVADNYIDSA-N
XLogP4.58
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.59
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954008
(5R,6S,7R)-8-bromo-2-N-butyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982198
(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
(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898204
(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954276
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813531
(5R,6S,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813511
(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811937

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3cc(C)ccc3C)N(CCCCCCO)C(=O)[C@H]24)cc1.
What is the InChIKey of (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?
The InChIKey is QUXXALWWLMEXQS-ZVADNYIDSA-N. The full InChI is InChI=1S/C32H40BrN3O6/c1-4-41-22-13-11-21(12-14-22)34-29(38)25-26-31(40)36(15-7-5-6-8-16-37)28(32(26)18-23(33)27(25)42-32)30(39)35-24-17-19(2)9-10-20(24)3/h9-14,17,23,25-28,37H,4-8,15-16,18H2,1-3H3,(H,34,38)(H,35,39)/t23?,25-,26+,27-,28?,32?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 642.59 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23841967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).