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

C25H29ClN2O4 — CID 173061242

IUPAC1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC1(C)CN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.O=C([O-])/C=C\C(=O)O.[H+]
InChIInChI=1S/C21H25ClN2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,20+;/m0./s1
InChIKeyRGYMMPPIVUORNP-AMCWWWTGSA-N
MW456.97 g/mol
LogP3.09
Rot. Bonds4

About 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

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 (PubChem CID 173061242) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID173061242
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Name1-[(1R,3S)-6-chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCC1(C)CN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.O=C([O-])/C=C\C(=O)O.[H+]
InChIInChI=1S/C21H25ClN2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,20+;/m0./s1
InChIKeyRGYMMPPIVUORNP-AMCWWWTGSA-N
XLogP3.09
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

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;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CN([C@@H]2C[C@@H](c3ccccc3)c3ccc(Cl)cc32)CCN1.O=C([O-])/C=C\C(=O)O.[H+].
What is the InChIKey of 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?
The InChIKey is RGYMMPPIVUORNP-AMCWWWTGSA-N. The full InChI is InChI=1S/C21H25ClN2.C4H4O4/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;5-3(6)1-2-4(7)8/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-,20+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 456.97 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 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;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 173061242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).