(2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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

C26H31ClN2O9 — CID 90489205

IUPAC(2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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(Cc3cccc(Cl)c3)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O
InChIInChI=1S/C26H31ClN2O9/c1-36-24-19(31)15(11-29-7-5-28(6-8-29)10-13-3-2-4-14(27)9-13)17-18(21(24)33)23-25(38-26(17)35)22(34)20(32)16(12-30)37-23/h2-4,9,16,20,22-23,25,30-34H,5-8,10-12H2,1H3/t16-,20-,22+,23?,25?/m1/s1
InChIKeyBVIPIJBTIBJLJK-AJYMRWPVSA-N
MW550.99 g/mol
LogP0.77
Rot. Bonds6

About (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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)-7-[[4-[(3-chlorophenyl)methyl]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 90489205) has the molecular formula C26H31ClN2O9 and a molecular weight of 550.99 g/mol. Its IUPAC name is (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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)-7-[[4-[(3-chlorophenyl)methyl]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 CID90489205
Molecular FormulaC26H31ClN2O9
Molecular Weight550.99 g/mol
Exact Mass550.17
IUPAC Name(2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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(Cc3cccc(Cl)c3)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O
InChIInChI=1S/C26H31ClN2O9/c1-36-24-19(31)15(11-29-7-5-28(6-8-29)10-13-3-2-4-14(27)9-13)17-18(21(24)33)23-25(38-26(17)35)22(34)20(32)16(12-30)37-23/h2-4,9,16,20,22-23,25,30-34H,5-8,10-12H2,1H3/t16-,20-,22+,23?,25?/m1/s1
InChIKeyBVIPIJBTIBJLJK-AJYMRWPVSA-N
XLogP0.77
TPSA152.39 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.99
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)-7-[[4-[(3-chlorophenyl)methyl]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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Related Compounds

7-[[4-(5-chloro-2-methylphenyl)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 155486363
3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(4-methylpiperidin-1-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 123132605
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 71754324
(2S,3S,4S,4aR,10bR)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162913795
(2R,3S,4S,4aR,10bS)-3,4,7,8,9-pentahydroxy-2-(hydroxymethyl)-10-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 101160774
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;1-azido-3-methylbutane
CID 163537747
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
(2S,3S,4S,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 162852263
(2R,3S,4S,4aR,10bS)-8-(2-ethylhexoxy)-3,4,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 86300427
[(2R,3S,4R,4aR,10bS)-4,8,10-trihydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-3-yl] 3,4,5-trihydroxybenzoate
CID 101261669

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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)-7-[[4-[(3-chlorophenyl)methyl]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 90489205) is (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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)-7-[[4-[(3-chlorophenyl)methyl]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)-7-[[4-[(3-chlorophenyl)methyl]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(Cc3cccc(Cl)c3)CC2)c2c(c1O)C1O[C@H](CO)[C@@H](O)[C@H](O)C1OC2=O.
What is the InChIKey of (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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 BVIPIJBTIBJLJK-AJYMRWPVSA-N. The full InChI is InChI=1S/C26H31ClN2O9/c1-36-24-19(31)15(11-29-7-5-28(6-8-29)10-13-3-2-4-14(27)9-13)17-18(21(24)33)23-25(38-26(17)35)22(34)20(32)16(12-30)37-23/h2-4,9,16,20,22-23,25,30-34H,5-8,10-12H2,1H3/t16-,20-,22+,23?,25?/m1/s1.
What are the key properties of (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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)-7-[[4-[(3-chlorophenyl)methyl]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 550.99 g/mol, XLogP of 0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-7-[[4-[(3-chlorophenyl)methyl]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 90489205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).