1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride

C30H42Cl2N2O2 — CID 3078025

IUPAC1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)C(CCC(CN1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1
InChIInChI=1S/C30H40N2O2.2ClH/c33-29(25-13-5-1-6-14-25)27(23-31-19-9-3-10-20-31)17-18-28(24-32-21-11-4-12-22-32)30(34)26-15-7-2-8-16-26;;/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2;2*1H
InChIKeyWSRSMGMYZWLUGV-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.58
Rot. Bonds11

About 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride

1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride (PubChem CID 3078025) has the molecular formula C30H42Cl2N2O2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride.

Molecular Properties

Compound Name1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
PubChem CID3078025
Molecular FormulaC30H42Cl2N2O2
Molecular Weight533.58 g/mol
Exact Mass532.26
IUPAC Name1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1)C(CCC(CN1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1
InChIInChI=1S/C30H40N2O2.2ClH/c33-29(25-13-5-1-6-14-25)27(23-31-19-9-3-10-20-31)17-18-28(24-32-21-11-4-12-22-32)30(34)26-15-7-2-8-16-26;;/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2;2*1H
InChIKeyWSRSMGMYZWLUGV-UHFFFAOYSA-N
XLogP6.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-bis(morpholin-4-ylmethyl)-1,6-diphenylhexane-1,6-dione;hydrochloride
CID 6603036
methyl 4-oxo-4-phenyl-3-(piperidin-1-ylmethyl)butanoate
CID 22467076
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
1,2-diphenyl-3-pyrrolidin-1-ylpropan-1-one chloride
CID 53347376
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
4-oxo-3-(piperidin-1-ylmethyl)-4-pyridin-4-ylbutanoic acid
CID 22467013
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
CID 3078329
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 3078330
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743

Frequently Asked Questions

What is the IUPAC name of 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride?
The IUPAC name of 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride (CID 3078025) is 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride.
What is the SMILES notation for 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride?
The canonical SMILES for 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride is Cl.Cl.O=C(c1ccccc1)C(CCC(CN1CCCCC1)C(=O)c1ccccc1)CN1CCCCC1.
What is the InChIKey of 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride?
The InChIKey is WSRSMGMYZWLUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2.2ClH/c33-29(25-13-5-1-6-14-25)27(23-31-19-9-3-10-20-31)17-18-28(24-32-21-11-4-12-22-32)30(34)26-15-7-2-8-16-26;;/h1-2,5-8,13-16,27-28H,3-4,9-12,17-24H2;2*1H.
What are the key properties of 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride?
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride has a molecular weight of 533.58 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride is sourced from PubChem (CID 3078025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).