1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine

C79H104ClN13O4 — CID 158954536

IUPAC1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
SMILESCOc1cc(CN2CCN(CCN3CCCC3)CC2)ccc1OCc1ccc(C)cc1.COc1cc2nc(-c3ccccc3)nc(N3CCN(CCN4CCCC4)CC3)c2cc1OC.Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C27H34ClN5.C26H33N5O2.C26H37N3O2/c28-26-10-8-24(9-11-26)27-25(22-33(29-27)20-23-6-2-1-3-7-23)21-32-18-16-31(17-19-32)15-14-30-12-4-5-13-30;1-32-23-18-21-22(19-24(23)33-2)27-25(20-8-4-3-5-9-20)28-26(21)31-16-14-30(15-17-31)13-12-29-10-6-7-11-29;1-22-5-7-23(8-6-22)21-31-25-10-9-24(19-26(25)30-2)20-29-17-15-28(16-18-29)14-13-27-11-3-4-12-27/h1-3,6-11,22H,4-5,12-21H2;3-5,8-9,18-19H,6-7,10-17H2,1-2H3;5-10,19H,3-4,11-18,20-21H2,1-2H3
InChIKeyJLVNIHIOXKLNMF-UHFFFAOYSA-N
MW1335.24 g/mol
LogP11.79
Rot. Bonds24

About 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine

1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine (PubChem CID 158954536) has the molecular formula C79H104ClN13O4 and a molecular weight of 1335.24 g/mol. Its IUPAC name is 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
PubChem CID158954536
Molecular FormulaC79H104ClN13O4
Molecular Weight1335.24 g/mol
Exact Mass1333.80
IUPAC Name1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
SMILESCOc1cc(CN2CCN(CCN3CCCC3)CC2)ccc1OCc1ccc(C)cc1.COc1cc2nc(-c3ccccc3)nc(N3CCN(CCN4CCCC4)CC3)c2cc1OC.Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CCN3CCCC3)CC2)cc1
InChIInChI=1S/C27H34ClN5.C26H33N5O2.C26H37N3O2/c28-26-10-8-24(9-11-26)27-25(22-33(29-27)20-23-6-2-1-3-7-23)21-32-18-16-31(17-19-32)15-14-30-12-4-5-13-30;1-32-23-18-21-22(19-24(23)33-2)27-25(20-8-4-3-5-9-20)28-26(21)31-16-14-30(15-17-31)13-12-29-10-6-7-11-29;1-22-5-7-23(8-6-22)21-31-25-10-9-24(19-26(25)30-2)20-29-17-15-28(16-18-29)14-13-27-11-3-4-12-27/h1-3,6-11,22H,4-5,12-21H2;3-5,8-9,18-19H,6-7,10-17H2,1-2H3;5-10,19H,3-4,11-18,20-21H2,1-2H3
InChIKeyJLVNIHIOXKLNMF-UHFFFAOYSA-N
XLogP11.79
TPSA109.68 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.24
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine with MolForge

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Related Compounds

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(pyridin-2-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(pyridin-3-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(pyridin-4-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-N-(trifluoromethyl)quinazolin-4-amine
CID 164163307
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-pyrazol-1-ylpyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 72202448
3-[1-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole
CID 21481024
3-[1-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-[(1-tritylimidazol-2-yl)methyl]indazole
CID 67675914
6-Methoxy-7-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;8-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-[1,3]dioxolo[4,5-g]quinoline;4-[2-[4-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperazin-1-yl]ethyl]morpholine
CID 157222642
6-chloro-1-methylpyrazolo[5,4-b]pyridine;2-chloro-7H-pyrrolo[3,4-b]pyridine;4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)aniline;N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-amine
CID 157263710
4-tert-butyl-5-chloro-1-phenylpyrazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1-hydroxypyridin-1-ium;3-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1H-imidazole;3-tert-butyl-5-phenylmethoxy-1H-indole;2-tert-butylpyridine;4-tert-butylpyridine
CID 157744377
1-[[1-Benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline
CID 157873698
6-chloro-1-methylpyrazolo[5,4-b]pyridine;2-chloro-7H-pyrrolo[3,4-b]pyridine;1-[3-(2-methoxy-5-methylphenoxy)propyl]pyrrolidine;N-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-methylpyrazolo[5,4-b]pyridin-6-amine
CID 157875457
5-[3-[(3-chlorophenyl)methoxy]phenyl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-diethylpropan-1-amine;5-(1-ethenylpyrazol-4-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine;5-(3-propan-2-yloxyphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158669045
2-chloro-4-(cyclohexen-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;2-chloro-4-cyclohexyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;cyclohexen-1-ylboronic acid;4-cyclohexyl-6-methoxy-N-methyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-amine;2,4-dichloro-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline;methanamine
CID 158841668
1-[4-[3-(4-chloro-7-methoxyquinazolin-6-yl)oxypropyl]piperazin-1-yl]ethanone;1H-indazol-5-ol;1-[4-[3-[4-(1H-indazol-5-ylmethyl)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]ethanone
CID 158960706

Frequently Asked Questions

What is the IUPAC name of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
The IUPAC name of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine (CID 158954536) is 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine.
What is the SMILES notation for 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
The canonical SMILES for 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine is COc1cc(CN2CCN(CCN3CCCC3)CC2)ccc1OCc1ccc(C)cc1.COc1cc2nc(-c3ccccc3)nc(N3CCN(CCN4CCCC4)CC3)c2cc1OC.Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CCN3CCCC3)CC2)cc1.
What is the InChIKey of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
The InChIKey is JLVNIHIOXKLNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5.C26H33N5O2.C26H37N3O2/c28-26-10-8-24(9-11-26)27-25(22-33(29-27)20-23-6-2-1-3-7-23)21-32-18-16-31(17-19-32)15-14-30-12-4-5-13-30;1-32-23-18-21-22(19-24(23)33-2)27-25(20-8-4-3-5-9-20)28-26(21)31-16-14-30(15-17-31)13-12-29-10-6-7-11-29;1-22-5-7-23(8-6-22)21-31-25-10-9-24(19-26(25)30-2)20-29-17-15-28(16-18-29)14-13-27-11-3-4-12-27/h1-3,6-11,22H,4-5,12-21H2;3-5,8-9,18-19H,6-7,10-17H2,1-2H3;5-10,19H,3-4,11-18,20-21H2,1-2H3.
What are the key properties of 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine?
1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine has a molecular weight of 1335.24 g/mol, XLogP of 11.79, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine;6,7-dimethoxy-2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]quinazoline;1-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-(2-pyrrolidin-1-ylethyl)piperazine is sourced from PubChem (CID 158954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).