(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H32BrN3O5S — CID 23981514

IUPAC(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCO)C(C(=O)Nc4ccc5ccccc5c4)C34CC(Br)[C@@H]2S4)cc1
InChIInChI=1S/C31H32BrN3O5S/c1-2-40-22-12-10-20(11-13-22)33-28(37)24-25-30(39)35(14-5-15-36)27(31(25)17-23(32)26(24)41-31)29(38)34-21-9-8-18-6-3-4-7-19(18)16-21/h3-4,6-13,16,23-27,36H,2,5,14-15,17H2,1H3,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1
InChIKeyBTSHHRKZUKIHRD-QZLWTHPZSA-N
MW638.58 g/mol
LogP4.66
Rot. Bonds9

About (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981514) has the molecular formula C31H32BrN3O5S and a molecular weight of 638.58 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981514
Molecular FormulaC31H32BrN3O5S
Molecular Weight638.58 g/mol
Exact Mass637.12
IUPAC Name(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCO)C(C(=O)Nc4ccc5ccccc5c4)C34CC(Br)[C@@H]2S4)cc1
InChIInChI=1S/C31H32BrN3O5S/c1-2-40-22-12-10-20(11-13-22)33-28(37)24-25-30(39)35(14-5-15-36)27(31(25)17-23(32)26(24)41-31)29(38)34-21-9-8-18-6-3-4-7-19(18)16-21/h3-4,6-13,16,23-27,36H,2,5,14-15,17H2,1H3,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1
InChIKeyBTSHHRKZUKIHRD-QZLWTHPZSA-N
XLogP4.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925719
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981643
(5S,6R,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925732
(5S,6R,7R)-8-bromo-2-N-(2,6-dimethylphenyl)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925646
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841684
(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897731
(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869763
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812920
(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841707
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812913
ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838704
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754674

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981514) is (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCCO)C(C(=O)Nc4ccc5ccccc5c4)C34CC(Br)[C@@H]2S4)cc1.
What is the InChIKey of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BTSHHRKZUKIHRD-QZLWTHPZSA-N. The full InChI is InChI=1S/C31H32BrN3O5S/c1-2-40-22-12-10-20(11-13-22)33-28(37)24-25-30(39)35(14-5-15-36)27(31(25)17-23(32)26(24)41-31)29(38)34-21-9-8-18-6-3-4-7-19(18)16-21/h3-4,6-13,16,23-27,36H,2,5,14-15,17H2,1H3,(H,33,37)(H,34,38)/t23?,24-,25-,26-,27?,31?/m0/s1.
What are the key properties of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 638.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).