(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C25H34ClN2O2+ — CID 6572800

IUPAC(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12
InChIInChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13-14,17,20-21,23H,4-5,8-12,15-16H2,1-2H3/p+1/t17-,20+,21+,23+,25+/m0/s1
InChIKeyNRPJJWPRMONTBJ-XFLMGFCPSA-O
MW430.01 g/mol
LogP3.36
Rot. Bonds3

About (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 6572800) has the molecular formula C25H34ClN2O2+ and a molecular weight of 430.01 g/mol. Its IUPAC name is (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID6572800
Molecular FormulaC25H34ClN2O2+
Molecular Weight430.01 g/mol
Exact Mass429.23
IUPAC Name(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12
InChIInChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13-14,17,20-21,23H,4-5,8-12,15-16H2,1-2H3/p+1/t17-,20+,21+,23+,25+/m0/s1
InChIKeyNRPJJWPRMONTBJ-XFLMGFCPSA-O
XLogP3.36
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.01
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 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

(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437
3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3717077
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876917
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate
CID 44661544
(3R,3aR,5S,8aR,9aR)-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069175
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11860592
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872273
(3S,3aR,5S,8aR,9aR)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11914194
(1R,9R)-11-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50904107
(3R,3aR,4aS,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7069381
(3S,3aS,5R,8aS,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162871245

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 6572800) is (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5cccc(Cl)c5)CC4)[C@H]3C=C12.
What is the InChIKey of (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is NRPJJWPRMONTBJ-XFLMGFCPSA-O. The full InChI is InChI=1S/C25H33ClN2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(29)30-23)16-27-9-11-28(12-10-27)19-7-3-6-18(26)13-19/h3,6-7,13-14,17,20-21,23H,4-5,8-12,15-16H2,1-2H3/p+1/t17-,20+,21+,23+,25+/m0/s1.
What are the key properties of (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 430.01 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 6572800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).