3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

C101H127BrClN15O7 — CID 161390644

IUPAC3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCC1(C)CN(c2ccc(OCc3ccccc3)cn2)CCN1.CC1(C)CNCCN1.Cc1ccc(CN2CCC(Br)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(O)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3(C)C)C2=O)cc1.Clc1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C30H36N4O2.C23H30N4O2.C18H23N3O.C12H14BrNO.C12H10ClNO.C6H14N2/c1-23-9-11-24(12-10-23)20-32-16-15-27(29(32)35)34-18-17-33(22-30(34,2)3)28-14-13-26(19-31-28)36-21-25-7-5-4-6-8-25;1-17-4-6-18(7-5-17)15-25-11-10-20(22(25)29)27-13-12-26(16-23(27,2)3)21-9-8-19(28)14-24-21;1-18(2)14-21(11-10-20-18)17-9-8-16(12-19-17)22-13-15-6-4-3-5-7-15;1-9-2-4-10(5-3-9)8-14-7-6-11(13)12(14)15;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;1-6(2)5-7-3-4-8-6/h4-14,19,27H,15-18,20-22H2,1-3H3;4-9,14,20,28H,10-13,15-16H2,1-3H3;3-9,12,20H,10-11,13-14H2,1-2H3;2-5,11H,6-8H2,1H3;1-8H,9H2;7-8H,3-5H2,1-2H3
InChIKeyVSYDLFREXPYBDY-UHFFFAOYSA-N
MW1778.58 g/mol
LogP16.08
Rot. Bonds20

About 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 161390644) has the molecular formula C101H127BrClN15O7 and a molecular weight of 1778.58 g/mol. Its IUPAC name is 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID161390644
Molecular FormulaC101H127BrClN15O7
Molecular Weight1778.58 g/mol
Exact Mass1775.89
IUPAC Name3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCC1(C)CN(c2ccc(OCc3ccccc3)cn2)CCN1.CC1(C)CNCCN1.Cc1ccc(CN2CCC(Br)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(O)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3(C)C)C2=O)cc1.Clc1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C30H36N4O2.C23H30N4O2.C18H23N3O.C12H14BrNO.C12H10ClNO.C6H14N2/c1-23-9-11-24(12-10-23)20-32-16-15-27(29(32)35)34-18-17-33(22-30(34,2)3)28-14-13-26(19-31-28)36-21-25-7-5-4-6-8-25;1-17-4-6-18(7-5-17)15-25-11-10-20(22(25)29)27-13-12-26(16-23(27,2)3)21-9-8-19(28)14-24-21;1-18(2)14-21(11-10-20-18)17-9-8-16(12-19-17)22-13-15-6-4-3-5-7-15;1-9-2-4-10(5-3-9)8-14-7-6-11(13)12(14)15;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;1-6(2)5-7-3-4-8-6/h4-14,19,27H,15-18,20-22H2,1-3H3;4-9,14,20,28H,10-13,15-16H2,1-3H3;3-9,12,20H,10-11,13-14H2,1-2H3;2-5,11H,6-8H2,1H3;1-8H,9H2;7-8H,3-5H2,1-2H3
InChIKeyVSYDLFREXPYBDY-UHFFFAOYSA-N
XLogP16.08
TPSA212.70 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.58
LogP ≤ 516.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-phenylmethoxy-2-pyridinyl)piperazin-2-one
CID 140936579
(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-hydroxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one;(3R)-1-[(4-fluorophenyl)methyl]-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
CID 161010557
3-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 129031049
(3R)-3-[(1S,4S)-5-(5-butoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 129055606
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
2-bromo-5-phenylmethoxypyridine;tert-butyl 4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158804700
1-[(4-fluorophenyl)methyl]-3-[(3S,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118207512
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
(3S)-3-[3-(4-hydroxyphenyl)azetidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207585
(3R)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4R)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3S)-3-[(4S)-3,3-difluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 158109908
tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 171498916
4-benzyl-1-(5-methyl-2-pyridinyl)-1,4-diazepan-5-one
CID 91370929

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 161390644) is 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is CC1(C)CN(c2ccc(OCc3ccccc3)cn2)CCN1.CC1(C)CNCCN1.Cc1ccc(CN2CCC(Br)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(O)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(OCc5ccccc5)cn4)CC3(C)C)C2=O)cc1.Clc1ccc(OCc2ccccc2)cn1.
What is the InChIKey of 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is VSYDLFREXPYBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O2.C23H30N4O2.C18H23N3O.C12H14BrNO.C12H10ClNO.C6H14N2/c1-23-9-11-24(12-10-23)20-32-16-15-27(29(32)35)34-18-17-33(22-30(34,2)3)28-14-13-26(19-31-28)36-21-25-7-5-4-6-8-25;1-17-4-6-18(7-5-17)15-25-11-10-20(22(25)29)27-13-12-26(16-23(27,2)3)21-9-8-19(28)14-24-21;1-18(2)14-21(11-10-20-18)17-9-8-16(12-19-17)22-13-15-6-4-3-5-7-15;1-9-2-4-10(5-3-9)8-14-7-6-11(13)12(14)15;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10;1-6(2)5-7-3-4-8-6/h4-14,19,27H,15-18,20-22H2,1-3H3;4-9,14,20,28H,10-13,15-16H2,1-3H3;3-9,12,20H,10-11,13-14H2,1-2H3;2-5,11H,6-8H2,1H3;1-8H,9H2;7-8H,3-5H2,1-2H3.
What are the key properties of 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one?
3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 1778.58 g/mol, XLogP of 16.08, 20 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2-chloro-5-phenylmethoxypyridine;3,3-dimethyl-1-(5-phenylmethoxy-2-pyridinyl)piperazine;3-[2,2-dimethyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;2,2-dimethylpiperazine;3-[4-(5-hydroxy-2-pyridinyl)-2,2-dimethylpiperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 161390644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).