(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

C19H24N2O2S — CID 118795535

IUPAC(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1nc(-c3ccccc3)cs1)CC2
InChIInChI=1S/C19H24N2O2S/c1-23-19-8-7-15(22)11-17(19)21(10-9-19)12-18-20-16(13-24-18)14-5-3-2-4-6-14/h2-6,13,15,17,22H,7-12H2,1H3/t15-,17+,19-/m1/s1
InChIKeyVZUNPCPEAGUMGX-HHXXYDBFSA-N
MW344.48 g/mol
LogP3.31
Rot. Bonds4

About (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol

(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (PubChem CID 118795535) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.

Molecular Properties

Compound Name(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
PubChem CID118795535
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
SMILESCO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1nc(-c3ccccc3)cs1)CC2
InChIInChI=1S/C19H24N2O2S/c1-23-19-8-7-15(22)11-17(19)21(10-9-19)12-18-20-16(13-24-18)14-5-3-2-4-6-14/h2-6,13,15,17,22H,7-12H2,1H3/t15-,17+,19-/m1/s1
InChIKeyVZUNPCPEAGUMGX-HHXXYDBFSA-N
XLogP3.31
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol with MolForge

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Related Compounds

(3aR,6R,7aS)-3a-methoxy-1-(pyridazin-3-ylmethyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol
CID 119065530
(2R,3R)-2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3-carboxylic acid
CID 122124812
(2R)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038220
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
(3aR,6R,7aS)-3a,6-dimethoxy-1-[(3-methylthiophen-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indole
CID 118776007
(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
CID 91778652
4,4-dimethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohexan-1-amine
CID 79827658
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111549906
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
CID 118762501
1-(1-hydroxycyclohexyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanone
CID 103449748
1-(6-bicyclo[3.1.0]hexanyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanol
CID 115817879

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The IUPAC name of (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol (CID 118795535) is (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol.
What is the SMILES notation for (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The canonical SMILES for (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is CO[C@@]12CC[C@@H](O)C[C@@H]1N(Cc1nc(-c3ccccc3)cs1)CC2.
What is the InChIKey of (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
The InChIKey is VZUNPCPEAGUMGX-HHXXYDBFSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-23-19-8-7-15(22)11-17(19)21(10-9-19)12-18-20-16(13-24-18)14-5-3-2-4-6-14/h2-6,13,15,17,22H,7-12H2,1H3/t15-,17+,19-/m1/s1.
What are the key properties of (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol?
(3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol has a molecular weight of 344.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-3a-methoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol is sourced from PubChem (CID 118795535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).