bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride

C42H56Cl6N4O3 — CID 173295089

IUPACbis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.Clc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.O
InChIInChI=1S/2C21H25ClN2O.4ClH.H2O/c2*22-18-5-7-19(8-6-18)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-25-21;;;;;/h2*1-8,21H,9-16H2;4*1H;1H2
InChIKeySAKXAQYRBXABEV-UHFFFAOYSA-N
MW877.65 g/mol
LogP9.19
Rot. Bonds8

About bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride

bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride (PubChem CID 173295089) has the molecular formula C42H56Cl6N4O3 and a molecular weight of 877.65 g/mol. Its IUPAC name is bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
PubChem CID173295089
Molecular FormulaC42H56Cl6N4O3
Molecular Weight877.65 g/mol
Exact Mass874.25
IUPAC Namebis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.Clc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.O
InChIInChI=1S/2C21H25ClN2O.4ClH.H2O/c2*22-18-5-7-19(8-6-18)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-25-21;;;;;/h2*1-8,21H,9-16H2;4*1H;1H2
InChIKeySAKXAQYRBXABEV-UHFFFAOYSA-N
XLogP9.19
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.65
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-pyridin-4-ylpiperazine
CID 23288910
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]benzamide
CID 10270210
1-(1,3-benzodioxol-5-yl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine;dihydrochloride
CID 70082396
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 54323207
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
CID 23210055
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
2-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]acetamide
CID 139807680
N-[4-[4-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]ethyl]piperazin-1-yl]phenyl]sulfonyl-4-methoxy-2,3-dihydro-1H-indene-1-carboxamide
CID 135309780

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride?
The IUPAC name of bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride (CID 173295089) is bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.Clc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.Clc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.O.
What is the InChIKey of bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride?
The InChIKey is SAKXAQYRBXABEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25ClN2O.4ClH.H2O/c2*22-18-5-7-19(8-6-18)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-25-21;;;;;/h2*1-8,21H,9-16H2;4*1H;1H2.
What are the key properties of bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride?
bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride has a molecular weight of 877.65 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride is sourced from PubChem (CID 173295089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).