(1S,2R,6S,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

C25H25N3O4S — CID 163083459

IUPAC(1S,2R,6S,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
SMILESCOc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C25H25N3O4S/c1-26-12-14(17-5-3-4-6-19(17)26)13-27-22-21(18-11-20(29)23(22)32-24(18)30)28(25(27)33)15-7-9-16(31-2)10-8-15/h3-10,12,18,20-23,29H,11,13H2,1-2H3/t18-,20+,21+,22-,23-/m0/s1
InChIKeyZTVSANLDBSBHOM-QZUCXDRTSA-N
MW463.56 g/mol
LogP2.84
Rot. Bonds4

About (1S,2R,6S,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

(1S,2R,6S,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 (PubChem CID 163083459) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (1S,2R,6S,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.

Molecular Properties

Compound Name(1S,2R,6S,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
PubChem CID163083459
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(1S,2R,6S,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
SMILESCOc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C25H25N3O4S/c1-26-12-14(17-5-3-4-6-19(17)26)13-27-22-21(18-11-20(29)23(22)32-24(18)30)28(25(27)33)15-7-9-16(31-2)10-8-15/h3-10,12,18,20-23,29H,11,13H2,1-2H3/t18-,20+,21+,22-,23-/m0/s1
InChIKeyZTVSANLDBSBHOM-QZUCXDRTSA-N
XLogP2.84
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,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 with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-1-[(1-methylindol-3-yl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydrobenzimidazole-4-carboxamide
CID 40721822
(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)-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)-3-(furan-2-ylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721829
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,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?
The IUPAC name of (1S,2R,6S,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 163083459) is (1S,2R,6S,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.
What is the SMILES notation for (1S,2R,6S,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?
The canonical SMILES for (1S,2R,6S,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 is COc1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1.
What is the InChIKey of (1S,2R,6S,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?
The InChIKey is ZTVSANLDBSBHOM-QZUCXDRTSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-26-12-14(17-5-3-4-6-19(17)26)13-27-22-21(18-11-20(29)23(22)32-24(18)30)28(25(27)33)15-7-9-16(31-2)10-8-15/h3-10,12,18,20-23,29H,11,13H2,1-2H3/t18-,20+,21+,22-,23-/m0/s1.
What are the key properties of (1S,2R,6S,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?
(1S,2R,6S,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 has a molecular weight of 463.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,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 is sourced from PubChem (CID 163083459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).