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

C24H23N3O3S — CID 40721835

IUPAC(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESCn1cc(CN2C(=S)N(c3ccccc3)[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21
InChIInChI=1S/C24H23N3O3S/c1-25-12-14(16-9-5-6-10-18(16)25)13-26-21-20(17-11-19(28)22(21)30-23(17)29)27(24(26)31)15-7-3-2-4-8-15/h2-10,12,17,19-22,28H,11,13H2,1H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyKYWKNHIARDBIDJ-FYKMYLNBSA-N
MW433.53 g/mol
LogP2.83
Rot. Bonds3

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

(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 40721835) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID40721835
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESCn1cc(CN2C(=S)N(c3ccccc3)[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21
InChIInChI=1S/C24H23N3O3S/c1-25-12-14(16-9-5-6-10-18(16)25)13-26-21-20(17-11-19(28)22(21)30-23(17)29)27(24(26)31)15-7-3-2-4-8-15/h2-10,12,17,19-22,28H,11,13H2,1H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyKYWKNHIARDBIDJ-FYKMYLNBSA-N
XLogP2.83
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R,11R)-3-(cyclohexylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721771
(1R,2R,6R,7R,11R)-11-hydroxy-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721804
(1R,2R,6R,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 40721805
(1R,2R,6R,7R,11R)-3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721808
(1R,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721823
(1R,2R,6R,7R,11R)-3-(4-chlorophenyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721828
(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721832
3-(Cyclohexylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714162
11-Hydroxy-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714167
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 74714168
3-(Cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714169
11-Hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714172

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The IUPAC name of (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 40721835) is (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-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)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The canonical SMILES for (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is Cn1cc(CN2C(=S)N(c3ccccc3)[C@H]3[C@@H]2[C@H]2OC(=O)[C@@H]3C[C@H]2O)c2ccccc21.
What is the InChIKey of (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is KYWKNHIARDBIDJ-FYKMYLNBSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-25-12-14(16-9-5-6-10-18(16)25)13-26-21-20(17-11-19(28)22(21)30-23(17)29)27(24(26)31)15-7-3-2-4-8-15/h2-10,12,17,19-22,28H,11,13H2,1H3/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of (1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 433.53 g/mol, XLogP of 2.83, 3 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)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 40721835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).