(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H30ClN3O4S — CID 23812257

IUPAC(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-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]2CCC3(S2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C23H30ClN3O4S/c1-13-7-6-8-14(24)18(13)26-21(30)19-23-10-9-15(32-23)16(20(29)25-2)17(23)22(31)27(19)11-4-3-5-12-28/h6-8,15-17,19,28H,3-5,9-12H2,1-2H3,(H,25,29)(H,26,30)/t15-,16+,17-,19?,23?/m0/s1
InChIKeyRCEDVQJZHNLFLC-OHLUJKLDSA-N
MW480.03 g/mol
LogP2.59
Rot. Bonds8

About (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812257) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812257
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC Name(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-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]2CCC3(S2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C23H30ClN3O4S/c1-13-7-6-8-14(24)18(13)26-21(30)19-23-10-9-15(32-23)16(20(29)25-2)17(23)22(31)27(19)11-4-3-5-12-28/h6-8,15-17,19,28H,3-5,9-12H2,1-2H3,(H,25,29)(H,26,30)/t15-,16+,17-,19?,23?/m0/s1
InChIKeyRCEDVQJZHNLFLC-OHLUJKLDSA-N
XLogP2.59
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869247
(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,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
(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-(diethylamino)phenyl]-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897078
ethyl (5S,6R,7R)-8-bromo-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751969
(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
(5S,6R,7S)-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 25091226
(5S,6R,7S)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-pentyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090185
(5S,6S,7R)-2-N-cyclohexyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091241
(5S,6R,7S)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092117
ethyl (5R,6S,7S)-2-[(2-chloro-6-methylphenyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866708

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812257) is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-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,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-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]2CCC3(S2)C(C(=O)Nc2c(C)cccc2Cl)N(CCCCCO)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RCEDVQJZHNLFLC-OHLUJKLDSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-13-7-6-8-14(24)18(13)26-21(30)19-23-10-9-15(32-23)16(20(29)25-2)17(23)22(31)27(19)11-4-3-5-12-28/h6-8,15-17,19,28H,3-5,9-12H2,1-2H3,(H,25,29)(H,26,30)/t15-,16+,17-,19?,23?/m0/s1.
What are the key properties of (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 480.03 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).