(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

C21H25BrClN3O4S — CID 23812913

IUPAC(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
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C21H25BrClN3O4S/c1-24-18(28)14-15-20(30)26(8-2-3-9-27)17(21(15)10-13(22)16(14)31-21)19(29)25-12-6-4-11(23)5-7-12/h4-7,13-17,27H,2-3,8-10H2,1H3,(H,24,28)(H,25,29)/t13?,14-,15-,16-,17?,21?/m0/s1
InChIKeyVEELYZYZDMNURT-HKXKBOTHSA-N
MW530.87 g/mol
LogP2.26
Rot. Bonds7

About (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

(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 (PubChem CID 23812913) has the molecular formula C21H25BrClN3O4S and a molecular weight of 530.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23812913
Molecular FormulaC21H25BrClN3O4S
Molecular Weight530.87 g/mol
Exact Mass529.04
IUPAC Name(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
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C21H25BrClN3O4S/c1-24-18(28)14-15-20(30)26(8-2-3-9-27)17(21(15)10-13(22)16(14)31-21)19(29)25-12-6-4-11(23)5-7-12/h4-7,13-17,27H,2-3,8-10H2,1H3,(H,24,28)(H,25,29)/t13?,14-,15-,16-,17?,21?/m0/s1
InChIKeyVEELYZYZDMNURT-HKXKBOTHSA-N
XLogP2.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.87
LogP ≤ 52.26
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

(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,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
(5S,6S,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754775
(5S,6S,7S)-8-bromo-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925861
(5S,6R,7S)-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 23812290
(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,6R,7R)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869773
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,6S,7S)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813070
(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,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)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953590

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)Nc3ccc(Cl)cc3)C23CC(Br)[C@@H]1S3.
What is the InChIKey of (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?
The InChIKey is VEELYZYZDMNURT-HKXKBOTHSA-N. The full InChI is InChI=1S/C21H25BrClN3O4S/c1-24-18(28)14-15-20(30)26(8-2-3-9-27)17(21(15)10-13(22)16(14)31-21)19(29)25-12-6-4-11(23)5-7-12/h4-7,13-17,27H,2-3,8-10H2,1H3,(H,24,28)(H,25,29)/t13?,14-,15-,16-,17?,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.87 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23812913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).