(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C21H25ClN2O3 — CID 98208860

IUPAC(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@]2(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C21H25ClN2O3/c1-19(2)20(3)7-8-21(19,17(26)16(20)25)18(27)24-11-9-23(10-12-24)15-6-4-5-14(22)13-15/h4-6,13H,7-12H2,1-3H3/t20-,21-/m1/s1
InChIKeyXWDNRKSRCVTQKV-NHCUHLMSSA-N
MW388.90 g/mol
LogP2.95
Rot. Bonds2

About (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 98208860) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID98208860
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC1(C)[C@]2(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC[C@]1(C)C(=O)C2=O
InChIInChI=1S/C21H25ClN2O3/c1-19(2)20(3)7-8-21(19,17(26)16(20)25)18(27)24-11-9-23(10-12-24)15-6-4-5-14(22)13-15/h4-6,13H,7-12H2,1-3H3/t20-,21-/m1/s1
InChIKeyXWDNRKSRCVTQKV-NHCUHLMSSA-N
XLogP2.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
CID 5156564
[4-(3-chlorophenyl)piperazin-1-yl]-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 5174640
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carbonitrile
CID 78994262
(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25342854
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
[1-(3-chlorophenyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 110436800
2-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 75797102
1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N,N-dipropylcyclopropane-1-carboxamide
CID 108978828
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 98208860) is (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC1(C)[C@]2(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC[C@]1(C)C(=O)C2=O.
What is the InChIKey of (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is XWDNRKSRCVTQKV-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-19(2)20(3)7-8-21(19,17(26)16(20)25)18(27)24-11-9-23(10-12-24)15-6-4-5-14(22)13-15/h4-6,13H,7-12H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 388.90 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 98208860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).