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

C27H31ClN6O — CID 118154832

IUPAC2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCNCC3)nc2)CC1)c1cccc(-c2cccnc2)c1Cl
InChIInChI=1S/C27H31ClN6O/c28-26-23(21-3-2-10-30-18-21)4-1-5-24(26)27(35)32-22-8-13-33(14-9-22)19-20-6-7-25(31-17-20)34-15-11-29-12-16-34/h1-7,10,17-18,22,29H,8-9,11-16,19H2,(H,32,35)
InChIKeyRSKUHSNMXQKACK-UHFFFAOYSA-N
MW491.04 g/mol
LogP3.60
Rot. Bonds6

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

2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide (PubChem CID 118154832) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
PubChem CID118154832
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCNCC3)nc2)CC1)c1cccc(-c2cccnc2)c1Cl
InChIInChI=1S/C27H31ClN6O/c28-26-23(21-3-2-10-30-18-21)4-1-5-24(26)27(35)32-22-8-13-33(14-9-22)19-20-6-7-25(31-17-20)34-15-11-29-12-16-34/h1-7,10,17-18,22,29H,8-9,11-16,19H2,(H,32,35)
InChIKeyRSKUHSNMXQKACK-UHFFFAOYSA-N
XLogP3.60
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154876
2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154835
2-chloro-N-[1-[5-(morpholin-4-ylmethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 118154847
2-chloro-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)benzamide
CID 118154773
2-fluoro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154878
2-chloro-N-[1-[[6-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-(4-methylphenyl)benzamide
CID 118154886
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
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
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
4-chloro-3-(4-methylphenyl)-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]benzamide
CID 118154872
4-methyl-N-[1-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide
CID 73437917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The IUPAC name of 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide (CID 118154832) is 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide is O=C(NC1CCN(Cc2ccc(N3CCNCC3)nc2)CC1)c1cccc(-c2cccnc2)c1Cl.
What is the InChIKey of 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
The InChIKey is RSKUHSNMXQKACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c28-26-23(21-3-2-10-30-18-21)4-1-5-24(26)27(35)32-22-8-13-33(14-9-22)19-20-6-7-25(31-17-20)34-15-11-29-12-16-34/h1-7,10,17-18,22,29H,8-9,11-16,19H2,(H,32,35).
What are the key properties of 2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide?
2-chloro-N-[1-[(6-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide has a molecular weight of 491.04 g/mol, XLogP of 3.60, 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-piperazin-1-yl-3-pyridinyl)methyl]piperidin-4-yl]-3-pyridin-3-ylbenzamide is sourced from PubChem (CID 118154832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).