(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

C22H27N3O3S — CID 40721832

IUPAC(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
SMILESCC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@H]2[C@H]3OC(=O)[C@H](C[C@H]3O)[C@H]21
InChIInChI=1S/C22H27N3O3S/c1-12(2)9-24-18-15-8-17(26)20(28-21(15)27)19(18)25(22(24)29)11-13-10-23(3)16-7-5-4-6-14(13)16/h4-7,10,12,15,17-20,26H,8-9,11H2,1-3H3/t15-,17-,18-,19-,20+/m1/s1
InChIKeyBDZPTKMVKLFXQH-RUGGUXRKSA-N
MW413.54 g/mol
LogP2.28
Rot. Bonds4

About (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

(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 (PubChem CID 40721832) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40721832
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(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
SMILESCC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@H]2[C@H]3OC(=O)[C@H](C[C@H]3O)[C@H]21
InChIInChI=1S/C22H27N3O3S/c1-12(2)9-24-18-15-8-17(26)20(28-21(15)27)19(18)25(22(24)29)11-13-10-23(3)16-7-5-4-6-14(13)16/h4-7,10,12,15,17-20,26H,8-9,11H2,1-3H3/t15-,17-,18-,19-,20+/m1/s1
InChIKeyBDZPTKMVKLFXQH-RUGGUXRKSA-N
XLogP2.28
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721835
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-(2-methylpropyl)-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-(2-methylpropyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 40721832) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1C(=S)N(Cc2cn(C)c3ccccc23)[C@H]2[C@H]3OC(=O)[C@H](C[C@H]3O)[C@H]21.
What is the InChIKey of (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?
The InChIKey is BDZPTKMVKLFXQH-RUGGUXRKSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-12(2)9-24-18-15-8-17(26)20(28-21(15)27)19(18)25(22(24)29)11-13-10-23(3)16-7-5-4-6-14(13)16/h4-7,10,12,15,17-20,26H,8-9,11H2,1-3H3/t15-,17-,18-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.54 g/mol, XLogP of 2.28, 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)-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 is sourced from PubChem (CID 40721832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).