1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride

C39H45ClN2O — CID 174956576

IUPAC1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride
SMILESCl.O=C(C(C1CCCCN1)C(c1ccccc1)c1ccccc1)C(C1CCCCN1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44N2O.ClH/c42-39(37(33-25-13-15-27-40-33)35(29-17-5-1-6-18-29)30-19-7-2-8-20-30)38(34-26-14-16-28-41-34)36(31-21-9-3-10-22-31)32-23-11-4-12-24-32;/h1-12,17-24,33-38,40-41H,13-16,25-28H2;1H
InChIKeyXDZPCOLCVCXANB-UHFFFAOYSA-N
MW593.26 g/mol
LogP8.16
Rot. Bonds10

About 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride

1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride (PubChem CID 174956576) has the molecular formula C39H45ClN2O and a molecular weight of 593.26 g/mol. Its IUPAC name is 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride.

Molecular Properties

Compound Name1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride
PubChem CID174956576
Molecular FormulaC39H45ClN2O
Molecular Weight593.26 g/mol
Exact Mass592.32
IUPAC Name1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride
SMILESCl.O=C(C(C1CCCCN1)C(c1ccccc1)c1ccccc1)C(C1CCCCN1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44N2O.ClH/c42-39(37(33-25-13-15-27-40-33)35(29-17-5-1-6-18-29)30-19-7-2-8-20-30)38(34-26-14-16-28-41-34)36(31-21-9-3-10-22-31)32-23-11-4-12-24-32;/h1-12,17-24,33-38,40-41H,13-16,25-28H2;1H
InChIKeyXDZPCOLCVCXANB-UHFFFAOYSA-N
XLogP8.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.26
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 68687169
(2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetamide
CID 11085277
2,2-diphenyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 118229705
2,2-diphenyl-1-pyrrolidin-2-ylethanol
CID 69294076
2,2-diphenyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 68647594
[(S)-phenyl-[(2S)-piperidin-2-yl]methyl] acetate;hydrochloride
CID 71573118
methyl 2-phenyl-2-piperidin-2-ylacetate
CID 4158
methyl 2-phenyl-2-piperidin-2-ylacetate;hydrobromide
CID 67605642
(2S)-2-phenyl-2-[(2S)-piperidin-2-yl]acetonitrile
CID 95396519
(2R)-2-phenyl-2-[(2S)-piperidin-2-yl]acetonitrile
CID 95396518
(2S)-2-(3-aminophenyl)-2-[(2S)-piperidin-2-yl]acetic acid
CID 10799703
1,1,2-triphenyl-2-piperidin-2-ylethanol
CID 4178886

Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride?
The IUPAC name of 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride (CID 174956576) is 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride.
What is the SMILES notation for 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride?
The canonical SMILES for 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride is Cl.O=C(C(C1CCCCN1)C(c1ccccc1)c1ccccc1)C(C1CCCCN1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride?
The InChIKey is XDZPCOLCVCXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O.ClH/c42-39(37(33-25-13-15-27-40-33)35(29-17-5-1-6-18-29)30-19-7-2-8-20-30)38(34-26-14-16-28-41-34)36(31-21-9-3-10-22-31)32-23-11-4-12-24-32;/h1-12,17-24,33-38,40-41H,13-16,25-28H2;1H.
What are the key properties of 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride?
1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride has a molecular weight of 593.26 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetraphenyl-2,4-di(piperidin-2-yl)pentan-3-one;hydrochloride is sourced from PubChem (CID 174956576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).