(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride

C30H33Cl3N2O2 — CID 21308489

IUPAC(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
SMILESCl.O=C([C@H](COCc1ccc(Cl)c(Cl)c1)NCc1ccccc1)N1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C30H32Cl2N2O2.ClH/c31-26-11-10-23(18-27(26)32)20-36-21-28(33-19-22-6-2-1-3-7-22)29(35)34-16-14-30(15-17-34)13-12-24-8-4-5-9-25(24)30;/h1-11,18,28,33H,12-17,19-21H2;1H/t28-;/m0./s1
InChIKeyZFBUENBIGDRKMZ-JCOPYZAKSA-N
MW559.97 g/mol
LogP6.60
Rot. Bonds8

About (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride

(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride (PubChem CID 21308489) has the molecular formula C30H33Cl3N2O2 and a molecular weight of 559.97 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
PubChem CID21308489
Molecular FormulaC30H33Cl3N2O2
Molecular Weight559.97 g/mol
Exact Mass558.16
IUPAC Name(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
SMILESCl.O=C([C@H](COCc1ccc(Cl)c(Cl)c1)NCc1ccccc1)N1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C30H32Cl2N2O2.ClH/c31-26-11-10-23(18-27(26)32)20-36-21-28(33-19-22-6-2-1-3-7-22)29(35)34-16-14-30(15-17-34)13-12-24-8-4-5-9-25(24)30;/h1-11,18,28,33H,12-17,19-21H2;1H/t28-;/m0./s1
InChIKeyZFBUENBIGDRKMZ-JCOPYZAKSA-N
XLogP6.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride?
The IUPAC name of (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride (CID 21308489) is (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride is Cl.O=C([C@H](COCc1ccc(Cl)c(Cl)c1)NCc1ccccc1)N1CCC2(CCc3ccccc32)CC1.
What is the InChIKey of (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride?
The InChIKey is ZFBUENBIGDRKMZ-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H32Cl2N2O2.ClH/c31-26-11-10-23(18-27(26)32)20-36-21-28(33-19-22-6-2-1-3-7-22)29(35)34-16-14-30(15-17-34)13-12-24-8-4-5-9-25(24)30;/h1-11,18,28,33H,12-17,19-21H2;1H/t28-;/m0./s1.
What are the key properties of (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride?
(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride has a molecular weight of 559.97 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 21308489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).