3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride

C31H38Cl2N2O6 — CID 15572550

IUPAC3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride
SMILESCOc1cc(CN2CCN(CCCOC(=O)C3c4ccccc4Oc4ccccc43)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C31H36N2O6.2ClH/c1-35-27-19-22(20-28(36-2)30(27)37-3)21-33-16-14-32(15-17-33)13-8-18-38-31(34)29-23-9-4-6-11-25(23)39-26-12-7-5-10-24(26)29;;/h4-7,9-12,19-20,29H,8,13-18,21H2,1-3H3;2*1H
InChIKeyIUUNRUQKOZOTGA-UHFFFAOYSA-N
MW605.56 g/mol
LogP5.54
Rot. Bonds10

About 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride

3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride (PubChem CID 15572550) has the molecular formula C31H38Cl2N2O6 and a molecular weight of 605.56 g/mol. Its IUPAC name is 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride.

Molecular Properties

Compound Name3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride
PubChem CID15572550
Molecular FormulaC31H38Cl2N2O6
Molecular Weight605.56 g/mol
Exact Mass604.21
IUPAC Name3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride
SMILESCOc1cc(CN2CCN(CCCOC(=O)C3c4ccccc4Oc4ccccc43)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C31H36N2O6.2ClH/c1-35-27-19-22(20-28(36-2)30(27)37-3)21-33-16-14-32(15-17-33)13-8-18-38-31(34)29-23-9-4-6-11-25(23)39-26-12-7-5-10-24(26)29;;/h4-7,9-12,19-20,29H,8,13-18,21H2,1-3H3;2*1H
InChIKeyIUUNRUQKOZOTGA-UHFFFAOYSA-N
XLogP5.54
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride?
The IUPAC name of 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride (CID 15572550) is 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride.
What is the SMILES notation for 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride?
The canonical SMILES for 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride is COc1cc(CN2CCN(CCCOC(=O)C3c4ccccc4Oc4ccccc43)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride?
The InChIKey is IUUNRUQKOZOTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6.2ClH/c1-35-27-19-22(20-28(36-2)30(27)37-3)21-33-16-14-32(15-17-33)13-8-18-38-31(34)29-23-9-4-6-11-25(23)39-26-12-7-5-10-24(26)29;;/h4-7,9-12,19-20,29H,8,13-18,21H2,1-3H3;2*1H.
What are the key properties of 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride?
3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride has a molecular weight of 605.56 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propyl 9H-xanthene-9-carboxylate;dihydrochloride is sourced from PubChem (CID 15572550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).