[(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride

C25H26ClNO3 — CID 162313978

IUPAC[(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride
SMILESCl.O=C(O[C@@H]1CNCCC1[C@H]1C=CC=CC1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25NO3.ClH/c27-24(19-9-5-2-6-10-19)20-11-13-21(14-12-20)25(28)29-23-17-26-16-15-22(23)18-7-3-1-4-8-18;/h1-7,9-14,18,22-23,26H,8,15-17H2;1H/t18-,22?,23+;/m0./s1
InChIKeyQSONSDAOEKAREE-MGNUNOPMSA-N
MW423.94 g/mol
LogP4.61
Rot. Bonds5

About [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride

[(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride (PubChem CID 162313978) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride.

Molecular Properties

Compound Name[(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride
PubChem CID162313978
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Name[(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride
SMILESCl.O=C(O[C@@H]1CNCCC1[C@H]1C=CC=CC1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H25NO3.ClH/c27-24(19-9-5-2-6-10-19)20-11-13-21(14-12-20)25(28)29-23-17-26-16-15-22(23)18-7-3-1-4-8-18;/h1-7,9-14,18,22-23,26H,8,15-17H2;1H/t18-,22?,23+;/m0./s1
InChIKeyQSONSDAOEKAREE-MGNUNOPMSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride?
The IUPAC name of [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride (CID 162313978) is [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride.
What is the SMILES notation for [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride?
The canonical SMILES for [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride is Cl.O=C(O[C@@H]1CNCCC1[C@H]1C=CC=CC1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride?
The InChIKey is QSONSDAOEKAREE-MGNUNOPMSA-N. The full InChI is InChI=1S/C25H25NO3.ClH/c27-24(19-9-5-2-6-10-19)20-11-13-21(14-12-20)25(28)29-23-17-26-16-15-22(23)18-7-3-1-4-8-18;/h1-7,9-14,18,22-23,26H,8,15-17H2;1H/t18-,22?,23+;/m0./s1.
What are the key properties of [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride?
[(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(1R)-cyclohexa-2,4-dien-1-yl]piperidin-3-yl] 4-benzoylbenzoate;hydrochloride is sourced from PubChem (CID 162313978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).