1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine

C31H40N2O — CID 6445981

IUPAC1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine
SMILESC(=C/c1ccc2c(c1)Cc1cc(/C=C/CCN3CCCCC3)ccc1O2)\CCN1CCCCC1
InChIInChI=1S/C31H40N2O/c1-5-17-32(18-6-1)21-9-3-11-26-13-15-30-28(23-26)25-29-24-27(14-16-31(29)34-30)12-4-10-22-33-19-7-2-8-20-33/h3-4,11-16,23-24H,1-2,5-10,17-22,25H2/b11-3+,12-4+
InChIKeySTMXCMSCKUEUDE-HMMKTVFPSA-N
MW456.67 g/mol
LogP7.16
Rot. Bonds8

About 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine

1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine (PubChem CID 6445981) has the molecular formula C31H40N2O and a molecular weight of 456.67 g/mol. Its IUPAC name is 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine.

Molecular Properties

Compound Name1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine
PubChem CID6445981
Molecular FormulaC31H40N2O
Molecular Weight456.67 g/mol
Exact Mass456.31
IUPAC Name1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine
SMILESC(=C/c1ccc2c(c1)Cc1cc(/C=C/CCN3CCCCC3)ccc1O2)\CCN1CCCCC1
InChIInChI=1S/C31H40N2O/c1-5-17-32(18-6-1)21-9-3-11-26-13-15-30-28(23-26)25-29-24-27(14-16-31(29)34-30)12-4-10-22-33-19-7-2-8-20-33/h3-4,11-16,23-24H,1-2,5-10,17-22,25H2/b11-3+,12-4+
InChIKeySTMXCMSCKUEUDE-HMMKTVFPSA-N
XLogP7.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine with MolForge

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Related Compounds

1-[4-(3,4-dichlorophenyl)but-3-enyl]piperidine;hydrochloride
CID 139776337
1-[3-[(E)-3-(3H-1,2-benzodioxol-5-yl)prop-2-enoxy]propyl]pyrrolidine
CID 86621824
bis(3-piperidin-1-ylpropyl) 9H-xanthene-2,7-dicarboxylate
CID 154145730
1-[(E)-4-(3-bromo-2-methylphenyl)but-3-enyl]piperidine
CID 146438065
1-[(E)-4-(4-fluorophenyl)but-3-enyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 138460328
1-[4-(4-chlorophenyl)but-3-enyl]-4-methylpiperidine
CID 139776343
1-[3-[(E)-3-(1-benzofuran-5-yl)prop-2-enoxy]propyl]pyrrolidine
CID 11978617
1-[3-[(E)-3-(4-chlorophenyl)prop-2-enoxy]propyl]piperidine
CID 175675430
4-(3-piperidin-1-ylprop-1-enyl)benzaldehyde
CID 54341299
5-(4-chlorobut-1-enyl)-2,3-dihydro-1-benzofuran
CID 170499269
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine?
The IUPAC name of 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine (CID 6445981) is 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine.
What is the SMILES notation for 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine?
The canonical SMILES for 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine is C(=C/c1ccc2c(c1)Cc1cc(/C=C/CCN3CCCCC3)ccc1O2)\CCN1CCCCC1.
What is the InChIKey of 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine?
The InChIKey is STMXCMSCKUEUDE-HMMKTVFPSA-N. The full InChI is InChI=1S/C31H40N2O/c1-5-17-32(18-6-1)21-9-3-11-26-13-15-30-28(23-26)25-29-24-27(14-16-31(29)34-30)12-4-10-22-33-19-7-2-8-20-33/h3-4,11-16,23-24H,1-2,5-10,17-22,25H2/b11-3+,12-4+.
What are the key properties of 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine?
1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine has a molecular weight of 456.67 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[7-[(E)-4-piperidin-1-ylbut-1-enyl]-9H-xanthen-2-yl]but-3-enyl]piperidine is sourced from PubChem (CID 6445981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).