(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C23H25N3O3S — CID 11939770

IUPAC(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESCN(C)c1ccc(N2C(=S)N(Cc3ccccc3)[C@H]3[C@H]4OC(=O)[C@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C23H25N3O3S/c1-24(2)15-8-10-16(11-9-15)26-19-17-12-18(27)21(29-22(17)28)20(19)25(23(26)30)13-14-6-4-3-5-7-14/h3-11,17-21,27H,12-13H2,1-2H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyWCNBTHMDIYYMPR-ONUIULTDSA-N
MW423.54 g/mol
LogP2.40
Rot. Bonds4

About (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 11939770) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID11939770
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESCN(C)c1ccc(N2C(=S)N(Cc3ccccc3)[C@H]3[C@H]4OC(=O)[C@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C23H25N3O3S/c1-24(2)15-8-10-16(11-9-15)26-19-17-12-18(27)21(29-22(17)28)20(19)25(23(26)30)13-14-6-4-3-5-7-14/h3-11,17-21,27H,12-13H2,1-2H3/t17-,18-,19-,20-,21+/m1/s1
InChIKeyWCNBTHMDIYYMPR-ONUIULTDSA-N
XLogP2.40
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7R,11R)-5-benzyl-3-(4-chlorophenyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 162802624
(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 162810532
(1R,2R,6R,7R,11R)-5-benzyl-3-(cyclohexylmethyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941233
(1R,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11939775
(1S,2R,6R,7R,11R)-3-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 21175325
2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457512
1-benzyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378067
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(5Z)-3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1354361
1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(2-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
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(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
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CID 3673653

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 11939770) is (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.
What is the SMILES notation for (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is CN(C)c1ccc(N2C(=S)N(Cc3ccccc3)[C@H]3[C@H]4OC(=O)[C@H](C[C@H]4O)[C@H]32)cc1.
What is the InChIKey of (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is WCNBTHMDIYYMPR-ONUIULTDSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-24(2)15-8-10-16(11-9-15)26-19-17-12-18(27)21(29-22(17)28)20(19)25(23(26)30)13-14-6-4-3-5-7-14/h3-11,17-21,27H,12-13H2,1-2H3/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
(1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 423.54 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,11R)-5-benzyl-3-[4-(dimethylamino)phenyl]-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 11939770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).