(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

C30H36BrN3O6 — CID 23898204

IUPAC(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
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3cc(C)ccc3C)N(C(CC)CO)C(=O)[C@H]24)cc1
InChIInChI=1S/C30H36BrN3O6/c1-5-19(15-35)34-26(28(37)33-22-13-16(3)7-8-17(22)4)30-14-21(31)25(40-30)23(24(30)29(34)38)27(36)32-18-9-11-20(12-10-18)39-6-2/h7-13,19,21,23-26,35H,5-6,14-15H2,1-4H3,(H,32,36)(H,33,37)/t19?,21?,23-,24+,25-,26?,30?/m1/s1
InChIKeyWCPQMIMJWIUXCT-SQLRSLKMSA-N
MW614.54 g/mol
LogP3.80
Rot. Bonds9

About (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

(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 (PubChem CID 23898204) has the molecular formula C30H36BrN3O6 and a molecular weight of 614.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23898204
Molecular FormulaC30H36BrN3O6
Molecular Weight614.54 g/mol
Exact Mass613.18
IUPAC Name(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
SMILESCCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3cc(C)ccc3C)N(C(CC)CO)C(=O)[C@H]24)cc1
InChIInChI=1S/C30H36BrN3O6/c1-5-19(15-35)34-26(28(37)33-22-13-16(3)7-8-17(22)4)30-14-21(31)25(40-30)23(24(30)29(34)38)27(36)32-18-9-11-20(12-10-18)39-6-2/h7-13,19,21,23-26,35H,5-6,14-15H2,1-4H3,(H,32,36)(H,33,37)/t19?,21?,23-,24+,25-,26?,30?/m1/s1
InChIKeyWCPQMIMJWIUXCT-SQLRSLKMSA-N
XLogP3.80
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[(2S)-1-hydroxybutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870463
(5R,6R,7S)-8-bromo-2-N-butyl-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 23926235
(5R,6R,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954068
(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-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755233
(5R,6S,7R)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23842195
(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981854
(5R,6R,7S)-8-bromo-2-N-(4-chlorophenyl)-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 23754960
(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953971
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898068

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc(NC(=O)[C@H]2[C@@H]3OC4(CC3Br)C(C(=O)Nc3cc(C)ccc3C)N(C(CC)CO)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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WCPQMIMJWIUXCT-SQLRSLKMSA-N. The full InChI is InChI=1S/C30H36BrN3O6/c1-5-19(15-35)34-26(28(37)33-22-13-16(3)7-8-17(22)4)30-14-21(31)25(40-30)23(24(30)29(34)38)27(36)32-18-9-11-20(12-10-18)39-6-2/h7-13,19,21,23-26,35H,5-6,14-15H2,1-4H3,(H,32,36)(H,33,37)/t19?,21?,23-,24+,25-,26?,30?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.54 g/mol, XLogP of 3.80, 9 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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).