1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid

C25H31ClN2O5 — CID 11648564

IUPAC1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid
SMILESCC1(C)CN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C21H25ClN2.C4H6O5/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20;5-2(4(8)9)1-3(6)7/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t18-,20+;2-/m00/s1
InChIKeyBGSYNFQCVJJUKF-YGDSFSBXSA-N
MW474.99 g/mol
LogP3.51
Rot. Bonds5

About 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid

1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid (PubChem CID 11648564) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid
PubChem CID11648564
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid
SMILESCC1(C)CN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C21H25ClN2.C4H6O5/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20;5-2(4(8)9)1-3(6)7/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t18-,20+;2-/m00/s1
InChIKeyBGSYNFQCVJJUKF-YGDSFSBXSA-N
XLogP3.51
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,3R)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
CID 68593393
1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173061242
bis(4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium);propanedioate
CID 140511929
[(1R)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl acetate chloride
CID 156773266
[(1S)-4-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin-1-ium-1-yl]methyl 2,2-dimethylpropanoate iodide
CID 156773267
4-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
CID 10787201
8-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-5-methyl-5,8-diazaspiro[3.5]nonane
CID 11794473
bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid
CID 56848951
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
1-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine;dihydrochloride
CID 24842035
1-[2-[4-[(1S,3R)-5-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-3-propan-2-ylimidazolidin-2-one
CID 57227555

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid?
The IUPAC name of 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid (CID 11648564) is 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid.
What is the SMILES notation for 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid?
The canonical SMILES for 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid is CC1(C)CN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid?
The InChIKey is BGSYNFQCVJJUKF-YGDSFSBXSA-N. The full InChI is InChI=1S/C21H25ClN2.C4H6O5/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20;5-2(4(8)9)1-3(6)7/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t18-,20+;2-/m00/s1.
What are the key properties of 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid?
1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid has a molecular weight of 474.99 g/mol, XLogP of 3.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 11648564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).