4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H31Cl2N3O3 — CID 58097973

IUPAC4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(O)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)C(=O)C21
InChIInChI=1S/C25H31Cl2N3O3/c1-13-16-10-17(23(13)31)21-20(16)24(32)30(25(21)33)12-15-9-14(15)11-28-5-7-29(8-6-28)19-4-2-3-18(26)22(19)27/h2-4,13-17,20-21,23,31H,5-12H2,1H3/t13?,14-,15-,16?,17?,20?,21?,23?/m1/s1
InChIKeyRBOWPLBJQLJAFF-GKKQTBDCSA-N
MW492.45 g/mol
LogP3.00
Rot. Bonds5

About 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 58097973) has the molecular formula C25H31Cl2N3O3 and a molecular weight of 492.45 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID58097973
Molecular FormulaC25H31Cl2N3O3
Molecular Weight492.45 g/mol
Exact Mass491.17
IUPAC Name4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC1C(O)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)C(=O)C21
InChIInChI=1S/C25H31Cl2N3O3/c1-13-16-10-17(23(13)31)21-20(16)24(32)30(25(21)33)12-15-9-14(15)11-28-5-7-29(8-6-28)19-4-2-3-18(26)22(19)27/h2-4,13-17,20-21,23,31H,5-12H2,1H3/t13?,14-,15-,16?,17?,20?,21?,23?/m1/s1
InChIKeyRBOWPLBJQLJAFF-GKKQTBDCSA-N
XLogP3.00
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

N-[4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-9-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]acetamide
CID 58098214
1-(2,3-dichlorophenyl)-4-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperazine
CID 10761040
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7006863
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione
CID 155034814
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 118772829
8-hydroxy-4-[[(1S,2S)-2-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclopropyl]methyl]-9-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 70802084
methyl 4-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 113080518
8,9-dibromo-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3115520

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 58097973) is 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC1C(O)C2CC1C1C(=O)N(C[C@H]3C[C@@H]3CN3CCN(c4cccc(Cl)c4Cl)CC3)C(=O)C21.
What is the InChIKey of 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is RBOWPLBJQLJAFF-GKKQTBDCSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3/c1-13-16-10-17(23(13)31)21-20(16)24(32)30(25(21)33)12-15-9-14(15)11-28-5-7-29(8-6-28)19-4-2-3-18(26)22(19)27/h2-4,13-17,20-21,23,31H,5-12H2,1H3/t13?,14-,15-,16?,17?,20?,21?,23?/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 492.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclopropyl]methyl]-8-hydroxy-9-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 58097973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).