2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one

C58H69ClN8O4 — CID 158023156

IUPAC2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCN(c4ccc(OCc5ccccc5)cn4)CC3C)C2=O)cc1.Cc1ccc(CN2CC[C@@H](N3CCNCC3C)C2=O)cc1.Clc1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C29H34N4O2.C17H25N3O.C12H10ClNO/c1-22-8-10-24(11-9-22)20-32-15-14-27(29(32)34)33-17-16-31(19-23(33)2)28-13-12-26(18-30-28)35-21-25-6-4-3-5-7-25;1-13-3-5-15(6-4-13)12-19-9-7-16(17(19)21)20-10-8-18-11-14(20)2;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10/h3-13,18,23,27H,14-17,19-21H2,1-2H3;3-6,14,16,18H,7-12H2,1-2H3;1-8H,9H2/t23?,27-;14?,16-;/m11./s1
InChIKeyFGHHMUGAQWKTNJ-FFUJYTRKSA-N
MW977.70 g/mol
LogP8.98
Rot. Bonds13

About 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one

2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one (PubChem CID 158023156) has the molecular formula C58H69ClN8O4 and a molecular weight of 977.70 g/mol. Its IUPAC name is 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one
PubChem CID158023156
Molecular FormulaC58H69ClN8O4
Molecular Weight977.70 g/mol
Exact Mass976.51
IUPAC Name2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@@H](N3CCN(c4ccc(OCc5ccccc5)cn4)CC3C)C2=O)cc1.Cc1ccc(CN2CC[C@@H](N3CCNCC3C)C2=O)cc1.Clc1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C29H34N4O2.C17H25N3O.C12H10ClNO/c1-22-8-10-24(11-9-22)20-32-15-14-27(29(32)34)33-17-16-31(19-23(33)2)28-13-12-26(18-30-28)35-21-25-6-4-3-5-7-25;1-13-3-5-15(6-4-13)12-19-9-7-16(17(19)21)20-10-8-18-11-14(20)2;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10/h3-13,18,23,27H,14-17,19-21H2,1-2H3;3-6,14,16,18H,7-12H2,1-2H3;1-8H,9H2/t23?,27-;14?,16-;/m11./s1
InChIKeyFGHHMUGAQWKTNJ-FFUJYTRKSA-N
XLogP8.98
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.70
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one with MolForge

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Related Compounds

US11773078, Example 250
CID 146241322
US11773078, Example 13
CID 146241823
US20240116947, Example 52
CID 162441419
N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
CID 163184886
(3R)-1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
CID 129055646
1-(4-chloro-3-fluorophenyl)-3-[(1S,4S)-5-(5-phenylmethoxy-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolidin-2-one
CID 140936582
N-[(3R)-1-[3-chloro-5-[(4-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]-2-(propanoylamino)pyridine-4-carboxamide
CID 153627090
2-Chloro-3-fluoro-5-methoxypyridine;1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione;6-(oxetan-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 159407648
(2R,6R)-4-[[2-[(6-chloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625887
(2R,6R)-4-[[2-[(2,6-dichloro-3-pyridinyl)oxy]-6-fluorophenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625956
N-[1-[3-chloro-5-[(4-fluorophenyl)methoxy]-2-pyridinyl]piperidin-3-yl]-2-(propanoylamino)pyridine-4-carboxamide
CID 172182878
1,3-bis[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-1,3-bis[(3S)-3-aminopyrrolidin-1-yl]propan-2-one
CID 174487858

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one?
The IUPAC name of 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one (CID 158023156) is 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one is Cc1ccc(CN2CC[C@@H](N3CCN(c4ccc(OCc5ccccc5)cn4)CC3C)C2=O)cc1.Cc1ccc(CN2CC[C@@H](N3CCNCC3C)C2=O)cc1.Clc1ccc(OCc2ccccc2)cn1.
What is the InChIKey of 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one?
The InChIKey is FGHHMUGAQWKTNJ-FFUJYTRKSA-N. The full InChI is InChI=1S/C29H34N4O2.C17H25N3O.C12H10ClNO/c1-22-8-10-24(11-9-22)20-32-15-14-27(29(32)34)33-17-16-31(19-23(33)2)28-13-12-26(18-30-28)35-21-25-6-4-3-5-7-25;1-13-3-5-15(6-4-13)12-19-9-7-16(17(19)21)20-10-8-18-11-14(20)2;13-12-7-6-11(8-14-12)15-9-10-4-2-1-3-5-10/h3-13,18,23,27H,14-17,19-21H2,1-2H3;3-6,14,16,18H,7-12H2,1-2H3;1-8H,9H2/t23?,27-;14?,16-;/m11./s1.
What are the key properties of 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one?
2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one has a molecular weight of 977.70 g/mol, XLogP of 8.98, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenylmethoxypyridine;(3R)-3-[2-methyl-4-(5-phenylmethoxy-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-(2-methylpiperazin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 158023156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).