(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane

C89H109Cl4N5O — CID 160627408

IUPAC(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane
SMILES[2H]C1([2H])CCCC(C)(C)C1.[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])CC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])N(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])N(C)C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/2C22H27ClN2.C22H26ClN.C15H13ClO.C8H16/c2*1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;1-22(2)11-6-12-24(15-22)21-14-19(16-7-4-3-5-8-16)18-10-9-17(23)13-20(18)21;16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10;1-8(2)6-4-3-5-7-8/h2*4-10,13,19,21H,11-12,14-15H2,1-3H3;3-5,7-10,13,19,21H,6,11-12,14-15H2,1-2H3;1-8,13,15,17H,9H2;3-7H2,1-2H3/t3*19-,21+;13-,15-;/m0000./s1/i3D3,4D,5D,6D,7D,8D,11D2;4D,5D,6D,7D,8D,11D2;3D,4D,5D,6D2,7D,8D;1D,2D,3D,4D,5D;4D2
InChIKeyRHMHHBGNMUHTFV-QESACSSESA-N
MW1437.89 g/mol
LogP22.81
Rot. Bonds8

About (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane

(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane (PubChem CID 160627408) has the molecular formula C89H109Cl4N5O and a molecular weight of 1437.89 g/mol. Its IUPAC name is (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane.

Molecular Properties

Compound Name(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane
PubChem CID160627408
Molecular FormulaC89H109Cl4N5O
Molecular Weight1437.89 g/mol
Exact Mass1434.93
IUPAC Name(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane
SMILES[2H]C1([2H])CCCC(C)(C)C1.[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])CC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])N(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])N(C)C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/2C22H27ClN2.C22H26ClN.C15H13ClO.C8H16/c2*1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;1-22(2)11-6-12-24(15-22)21-14-19(16-7-4-3-5-8-16)18-10-9-17(23)13-20(18)21;16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10;1-8(2)6-4-3-5-7-8/h2*4-10,13,19,21H,11-12,14-15H2,1-3H3;3-5,7-10,13,19,21H,6,11-12,14-15H2,1-2H3;1-8,13,15,17H,9H2;3-7H2,1-2H3/t3*19-,21+;13-,15-;/m0000./s1/i3D3,4D,5D,6D,7D,8D,11D2;4D,5D,6D,7D,8D,11D2;3D,4D,5D,6D2,7D,8D;1D,2D,3D,4D,5D;4D2
InChIKeyRHMHHBGNMUHTFV-QESACSSESA-N
XLogP22.81
TPSA36.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.89
LogP ≤ 522.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane with MolForge

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Related Compounds

[(1R)-4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-(trideuteriomethyl)piperazin-1-ium-1-yl]methyl 2-cyclohexylacetate chloride
CID 162711328
4-[(1R,3S)-5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 70278930
4-[(1S,3S)-6-chloro-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665049
bis((1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol);6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydroinden-1-one
CID 158723516
8-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-methyl-5,8-diazaspiro[3.5]nonane
CID 11794473
1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 68593393
4-[(1R)-6-chloro-3-prop-2-enyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine;prop-1-ene
CID 143002899
4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
CID 10787201
4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 18665064
bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate
CID 140511929
1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
CID 24842035
1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid
CID 11648564

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane?
The IUPAC name of (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane (CID 160627408) is (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane.
What is the SMILES notation for (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane?
The canonical SMILES for (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane is [2H]C1([2H])CCCC(C)(C)C1.[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])CC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])N(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CC([2H])([2H])N(C)C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].[2H]c1c([2H])c([2H])c([C@@H]2C[C@H](O)c3cc(Cl)ccc32)c([2H])c1[2H].
What is the InChIKey of (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane?
The InChIKey is RHMHHBGNMUHTFV-QESACSSESA-N. The full InChI is InChI=1S/2C22H27ClN2.C22H26ClN.C15H13ClO.C8H16/c2*1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21;1-22(2)11-6-12-24(15-22)21-14-19(16-7-4-3-5-8-16)18-10-9-17(23)13-20(18)21;16-11-6-7-12-13(9-15(17)14(12)8-11)10-4-2-1-3-5-10;1-8(2)6-4-3-5-7-8/h2*4-10,13,19,21H,11-12,14-15H2,1-3H3;3-5,7-10,13,19,21H,6,11-12,14-15H2,1-2H3;1-8,13,15,17H,9H2;3-7H2,1-2H3/t3*19-,21+;13-,15-;/m0000./s1/i3D3,4D,5D,6D,7D,8D,11D2;4D,5D,6D,7D,8D,11D2;3D,4D,5D,6D2,7D,8D;1D,2D,3D,4D,5D;4D2.
What are the key properties of (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane?
(1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane has a molecular weight of 1437.89 g/mol, XLogP of 22.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-ol;1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dideuterio-5,5-dimethylpiperidine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-6,6-dimethyl-1-(trideuteriomethyl)piperazine;4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dideuterio-1,6,6-trimethylpiperazine;1,1-dideuterio-3,3-dimethylcyclohexane is sourced from PubChem (CID 160627408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).