2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide

C29H35ClN6O — CID 118154835

IUPAC2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
SMILESCC1CN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)cn2)CC(C)N1
InChIInChI=1S/C29H35ClN6O/c1-20-17-36(18-21(2)33-20)27-9-8-22(15-32-27)19-35-13-10-24(11-14-35)34-29(37)26-7-3-6-25(28(26)30)23-5-4-12-31-16-23/h3-9,12,15-16,20-21,24,33H,10-11,13-14,17-19H2,1-2H3,(H,34,37)
InChIKeyNJQDMWIIVRZJHH-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.38
Rot. Bonds6

About 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide

2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118154835) has the molecular formula C29H35ClN6O and a molecular weight of 519.09 g/mol. Its IUPAC name is 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
PubChem CID118154835
Molecular FormulaC29H35ClN6O
Molecular Weight519.09 g/mol
Exact Mass518.26
IUPAC Name2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
SMILESCC1CN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)cn2)CC(C)N1
InChIInChI=1S/C29H35ClN6O/c1-20-17-36(18-21(2)33-20)27-9-8-22(15-32-27)19-35-13-10-24(11-14-35)34-29(37)26-7-3-6-25(28(26)30)23-5-4-12-31-16-23/h3-9,12,15-16,20-21,24,33H,10-11,13-14,17-19H2,1-2H3,(H,34,37)
InChIKeyNJQDMWIIVRZJHH-UHFFFAOYSA-N
XLogP4.38
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide with MolForge

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Related Compounds

2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylphenyl)benzamide
CID 118154886
2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154832
N-[1-[5-[[4-[(2-chloro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide
CID 118154803
2-chloro-N-[1-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154847
2-chloro-N-[1-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide;2-chloro-N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide;N-[1-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide;N-[1-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide;N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-fluoro-3-pyridin-3-ylbenzamide;N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-2-methyl-3-pyridin-3-ylbenzamide
CID 158414593
2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)benzamide
CID 118154773
2-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154876
N-[1-[5-[(3,5-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]piperidin-4-yl]-4-methyl-3-pyridin-3-ylbenzamide
CID 118154855
2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 73438509
4-methyl-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 73437917
4-chloro-2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 73437742
2-fluoro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154878

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The IUPAC name of 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide (CID 118154835) is 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide is CC1CN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnc5)c4Cl)CC3)cn2)CC(C)N1.
What is the InChIKey of 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is NJQDMWIIVRZJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O/c1-20-17-36(18-21(2)33-20)27-9-8-22(15-32-27)19-35-13-10-24(11-14-35)34-29(37)26-7-3-6-25(28(26)30)23-5-4-12-31-16-23/h3-9,12,15-16,20-21,24,33H,10-11,13-14,17-19H2,1-2H3,(H,34,37).
What are the key properties of 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 519.09 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118154835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).