(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

C24H27N3O3S — CID 40721804

IUPAC(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
SMILESCC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[C@H]2[C@H]3OC(=O)[C@H](C[C@H]3O)[C@H]21
InChIInChI=1S/C24H27N3O3S/c1-14(2)12-26-20-17-11-19(28)22(30-23(17)29)21(20)27(24(26)31)13-15-6-8-16(9-7-15)18-5-3-4-10-25-18/h3-10,14,17,19-22,28H,11-13H2,1-2H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyPCRSFXCYCLILHO-FYKMYLNBSA-N
MW437.57 g/mol
LogP2.85
Rot. Bonds5

About (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

(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 (PubChem CID 40721804) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40721804
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(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
SMILESCC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[C@H]2[C@H]3OC(=O)[C@H](C[C@H]3O)[C@H]21
InChIInChI=1S/C24H27N3O3S/c1-14(2)12-26-20-17-11-19(28)22(30-23(17)29)21(20)27(24(26)31)13-15-6-8-16(9-7-15)18-5-3-4-10-25-18/h3-10,14,17,19-22,28H,11-13H2,1-2H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyPCRSFXCYCLILHO-FYKMYLNBSA-N
XLogP2.85
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.85
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-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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 21175269
(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)-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)-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
(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
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 73147199
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[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-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is PCRSFXCYCLILHO-FYKMYLNBSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-14(2)12-26-20-17-11-19(28)22(30-23(17)29)21(20)27(24(26)31)13-15-6-8-16(9-7-15)18-5-3-4-10-25-18/h3-10,14,17,19-22,28H,11-13H2,1-2H3/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.57 g/mol, XLogP of 2.85, 5 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-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 40721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).