(2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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

C25H29ClN2O9 — CID 71754149

IUPAC(2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C25H29ClN2O9/c1-35-23-18(30)14(10-27-6-8-28(9-7-27)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(37-25(16)34)21(33)19(31)15(11-29)36-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/t15-,19-,21+,22+,24-/m1/s1
InChIKeyGEBACAUFPFBFRR-LMDIQUGSSA-N
MW536.97 g/mol
LogP0.77
Rot. Bonds5

About (2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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-(4-chlorophenyl)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 71754149) has the molecular formula C25H29ClN2O9 and a molecular weight of 536.97 g/mol. Its IUPAC name is (2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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-(4-chlorophenyl)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 CID71754149
Molecular FormulaC25H29ClN2O9
Molecular Weight536.97 g/mol
Exact Mass536.16
IUPAC Name(2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
InChIInChI=1S/C25H29ClN2O9/c1-35-23-18(30)14(10-27-6-8-28(9-7-27)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(37-25(16)34)21(33)19(31)15(11-29)36-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/t15-,19-,21+,22+,24-/m1/s1
InChIKeyGEBACAUFPFBFRR-LMDIQUGSSA-N
XLogP0.77
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 50.77
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-(4-chlorophenyl)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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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-(4-chlorophenyl)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 71754149) is (2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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)cc3)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-(4-chlorophenyl)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 GEBACAUFPFBFRR-LMDIQUGSSA-N. The full InChI is InChI=1S/C25H29ClN2O9/c1-35-23-18(30)14(10-27-6-8-28(9-7-27)13-4-2-12(26)3-5-13)16-17(20(23)32)22-24(37-25(16)34)21(33)19(31)15(11-29)36-22/h2-5,15,19,21-22,24,29-33H,6-11H2,1H3/t15-,19-,21+,22+,24-/m1/s1.
What are the key properties of (2R,3S,4S,4aR,10bS)-7-[[4-(4-chlorophenyl)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-(4-chlorophenyl)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 536.97 g/mol, XLogP of 0.77, 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-(4-chlorophenyl)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 71754149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).