[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone

C28H33ClN6O2 — CID 134514020

IUPAC[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(CN4CCN(c5ncccc5Cl)CC4)ccc3C)CC2)nc1
InChIInChI=1S/C28H33ClN6O2/c1-21-5-6-22(20-32-10-12-34(13-11-32)27-25(29)4-3-9-30-27)18-24(21)28(36)35-16-14-33(15-17-35)26-8-7-23(37-2)19-31-26/h3-9,18-19H,10-17,20H2,1-2H3
InChIKeyXJGCBRJTCSQFPD-UHFFFAOYSA-N
MW521.07 g/mol
LogP3.73
Rot. Bonds6

About [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone

[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 134514020) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID134514020
Molecular FormulaC28H33ClN6O2
Molecular Weight521.07 g/mol
Exact Mass520.24
IUPAC Name[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(CN4CCN(c5ncccc5Cl)CC4)ccc3C)CC2)nc1
InChIInChI=1S/C28H33ClN6O2/c1-21-5-6-22(20-32-10-12-34(13-11-32)27-25(29)4-3-9-30-27)18-24(21)28(36)35-16-14-33(15-17-35)26-8-7-23(37-2)19-31-26/h3-9,18-19H,10-17,20H2,1-2H3
InChIKeyXJGCBRJTCSQFPD-UHFFFAOYSA-N
XLogP3.73
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.07
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[5-[[4-(3-chloro-4-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 134501439
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
[2-methyl-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]phenyl]-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 134513916
2-[2-chloro-4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenoxy]acetamide
CID 131902059
1-[(4-methoxyphenyl)methyl]-4-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridinyl]-2-pyridinyl]piperazine
CID 165056468
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
N-[6-[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42857602
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone (CID 134514020) is [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(CN4CCN(c5ncccc5Cl)CC4)ccc3C)CC2)nc1.
What is the InChIKey of [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is XJGCBRJTCSQFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-21-5-6-22(20-32-10-12-34(13-11-32)27-25(29)4-3-9-30-27)18-24(21)28(36)35-16-14-33(15-17-35)26-8-7-23(37-2)19-31-26/h3-9,18-19H,10-17,20H2,1-2H3.
What are the key properties of [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone?
[5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 521.07 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-2-methylphenyl]-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134514020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).