(2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

C25H28Cl2N2O9 — CID 71753898

IUPAC(2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C25H28Cl2N2O9/c1-36-23-18(31)12(9-28-4-6-29(7-5-28)11-2-3-13(26)14(27)8-11)16-17(20(23)33)22-24(38-25(16)35)21(34)19(32)15(10-30)37-22/h2-3,8,15,19,21-22,24,30-34H,4-7,9-10H2,1H3/t15-,19-,21+,22+,24-/m1/s1
InChIKeyXGFMWAPENHISKM-LMDIQUGSSA-N
MW571.41 g/mol
LogP1.43
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

(2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (PubChem CID 71753898) has the molecular formula C25H28Cl2N2O9 and a molecular weight of 571.41 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.

Molecular Properties

Compound Name(2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID71753898
Molecular FormulaC25H28Cl2N2O9
Molecular Weight571.41 g/mol
Exact Mass570.12
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
SMILESCOc1c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C25H28Cl2N2O9/c1-36-23-18(31)12(9-28-4-6-29(7-5-28)11-2-3-13(26)14(27)8-11)16-17(20(23)33)22-24(38-25(16)35)21(34)19(32)15(10-30)37-22/h2-3,8,15,19,21-22,24,30-34H,4-7,9-10H2,1H3/t15-,19-,21+,22+,24-/m1/s1
InChIKeyXGFMWAPENHISKM-LMDIQUGSSA-N
XLogP1.43
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one 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 (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The IUPAC name of (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one (CID 71753898) is (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one.
What is the SMILES notation for (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The canonical SMILES for (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is COc1c(O)c(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O.
What is the InChIKey of (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
The InChIKey is XGFMWAPENHISKM-LMDIQUGSSA-N. The full InChI is InChI=1S/C25H28Cl2N2O9/c1-36-23-18(31)12(9-28-4-6-29(7-5-28)11-2-3-13(26)14(27)8-11)16-17(20(23)33)22-24(38-25(16)35)21(34)19(32)15(10-30)37-22/h2-3,8,15,19,21-22,24,30-34H,4-7,9-10H2,1H3/t15-,19-,21+,22+,24-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one?
(2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one has a molecular weight of 571.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR,10bS)-7-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one is sourced from PubChem (CID 71753898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).