bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate

C31H40N2O5 — CID 154145730

IUPACbis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
SMILESO=C(OCCCN1CCCCC1)c1ccc2c(c1)Cc1cc(C(=O)OCCCN3CCCCC3)ccc1O2
InChIInChI=1S/C31H40N2O5/c34-30(36-19-7-17-32-13-3-1-4-14-32)24-9-11-28-26(21-24)23-27-22-25(10-12-29(27)38-28)31(35)37-20-8-18-33-15-5-2-6-16-33/h9-12,21-22H,1-8,13-20,23H2
InChIKeyDXPRZPRDSUECKZ-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.45
Rot. Bonds10

About bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate

bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate (PubChem CID 154145730) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate.

Molecular Properties

Compound Namebis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
PubChem CID154145730
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Namebis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
SMILESO=C(OCCCN1CCCCC1)c1ccc2c(c1)Cc1cc(C(=O)OCCCN3CCCCC3)ccc1O2
InChIInChI=1S/C31H40N2O5/c34-30(36-19-7-17-32-13-3-1-4-14-32)24-9-11-28-26(21-24)23-27-22-25(10-12-29(27)38-28)31(35)37-20-8-18-33-15-5-2-6-16-33/h9-12,21-22H,1-8,13-20,23H2
InChIKeyDXPRZPRDSUECKZ-UHFFFAOYSA-N
XLogP5.45
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride
CID 21419602
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
2-piperidin-1-ylethyl 4-bromobenzoate
CID 755742
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
pentyl 4-oxo-2-sulfanylidene-1,5-dihydrochromeno[2,3-d]pyrimidine-7-carboxylate
CID 20564274
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one
CID 21419617

Frequently Asked Questions

What is the IUPAC name of bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate?
The IUPAC name of bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate (CID 154145730) is bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate.
What is the SMILES notation for bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate?
The canonical SMILES for bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate is O=C(OCCCN1CCCCC1)c1ccc2c(c1)Cc1cc(C(=O)OCCCN3CCCCC3)ccc1O2.
What is the InChIKey of bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate?
The InChIKey is DXPRZPRDSUECKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c34-30(36-19-7-17-32-13-3-1-4-14-32)24-9-11-28-26(21-24)23-27-22-25(10-12-29(27)38-28)31(35)37-20-8-18-33-15-5-2-6-16-33/h9-12,21-22H,1-8,13-20,23H2.
What are the key properties of bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate?
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate has a molecular weight of 520.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate is sourced from PubChem (CID 154145730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).