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

C31H40Cl2N2O5-2 — CID 21419602

IUPAC1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride
SMILESCl.Cl.O=C([O-])c1ccc2c(c1)Cc1c(cc(CCCN3CCCCC3)c(C(=O)[O-])c1CCCN1CCCCC1)O2
InChIInChI=1S/C31H40N2O5.2ClH/c34-30(35)23-11-12-27-24(19-23)20-26-25(10-8-18-33-15-5-2-6-16-33)29(31(36)37)22(21-28(26)38-27)9-7-17-32-13-3-1-4-14-32;;/h11-12,19,21H,1-10,13-18,20H2,(H,34,35)(H,36,37);2*1H/p-2
InChIKeyJJYPHSGKTVISBM-UHFFFAOYSA-L
MW591.58 g/mol
LogP3.79
Rot. Bonds10

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

1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride (PubChem CID 21419602) has the molecular formula C31H40Cl2N2O5-2 and a molecular weight of 591.58 g/mol. Its IUPAC name is 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Name1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride
PubChem CID21419602
Molecular FormulaC31H40Cl2N2O5-2
Molecular Weight591.58 g/mol
Exact Mass590.23
IUPAC Name1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride
SMILESCl.Cl.O=C([O-])c1ccc2c(c1)Cc1c(cc(CCCN3CCCCC3)c(C(=O)[O-])c1CCCN1CCCCC1)O2
InChIInChI=1S/C31H40N2O5.2ClH/c34-30(35)23-11-12-27-24(19-23)20-26-25(10-8-18-33-15-5-2-6-16-33)29(31(36)37)22(21-28(26)38-27)9-7-17-32-13-3-1-4-14-32;;/h11-12,19,21H,1-10,13-18,20H2,(H,34,35)(H,36,37);2*1H/p-2
InChIKeyJJYPHSGKTVISBM-UHFFFAOYSA-L
XLogP3.79
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.58
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730
4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)phenoxathiin-3-yl]butan-1-one
CID 21419617
1-phenyl-5-piperidin-1-ylpentane-1,2-dione
CID 160870242
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
CID 40544064
1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine
CID 6445981
4-piperidin-1-yl-1-[8-(4-piperidin-1-ylbutanoyl)-9H-thioxanthen-2-yl]butan-1-one
CID 21419575
1,3-bis(4-piperidin-1-ylbutyl)dibenzofuran-2,6-dicarboxylic acid
CID 21419601
3,5-dimethyl-4-(3-piperidin-1-ylpropyl)aniline
CID 142307822
2-(3-piperidin-1-ylpropyl)aniline
CID 28721004
1-(3H-inden-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514231
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride?
The IUPAC name of 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride (CID 21419602) is 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride.
What is the SMILES notation for 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride?
The canonical SMILES for 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride is Cl.Cl.O=C([O-])c1ccc2c(c1)Cc1c(cc(CCCN3CCCCC3)c(C(=O)[O-])c1CCCN1CCCCC1)O2.
What is the InChIKey of 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride?
The InChIKey is JJYPHSGKTVISBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H40N2O5.2ClH/c34-30(35)23-11-12-27-24(19-23)20-26-25(10-8-18-33-15-5-2-6-16-33)29(31(36)37)22(21-28(26)38-27)9-7-17-32-13-3-1-4-14-32;;/h11-12,19,21H,1-10,13-18,20H2,(H,34,35)(H,36,37);2*1H/p-2.
What are the key properties of 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride?
1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride has a molecular weight of 591.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-piperidin-1-ylpropyl)-9H-xanthene-2,7-dicarboxylate;dihydrochloride is sourced from PubChem (CID 21419602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).