bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C27H38Cl2N6O — CID 174427330

IUPACbis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(Cl)CCN(C(=O)N3CCC(Cl)(CNCc4ccc(C)cn4)CC3)CC2)nc1
InChIInChI=1S/C27H38Cl2N6O/c1-21-3-5-23(32-15-21)17-30-19-26(28)7-11-34(12-8-26)25(36)35-13-9-27(29,10-14-35)20-31-18-24-6-4-22(2)16-33-24/h3-6,15-16,30-31H,7-14,17-20H2,1-2H3
InChIKeyIPYFMCQWIGXKRW-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.24
Rot. Bonds8

About bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 174427330) has the molecular formula C27H38Cl2N6O and a molecular weight of 533.55 g/mol. Its IUPAC name is bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namebis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID174427330
Molecular FormulaC27H38Cl2N6O
Molecular Weight533.55 g/mol
Exact Mass532.25
IUPAC Namebis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(CNCC2(Cl)CCN(C(=O)N3CCC(Cl)(CNCc4ccc(C)cn4)CC3)CC2)nc1
InChIInChI=1S/C27H38Cl2N6O/c1-21-3-5-23(32-15-21)17-30-19-26(28)7-11-34(12-8-26)25(36)35-13-9-27(29,10-14-35)20-31-18-24-6-4-22(2)16-33-24/h3-6,15-16,30-31H,7-14,17-20H2,1-2H3
InChIKeyIPYFMCQWIGXKRW-UHFFFAOYSA-N
XLogP4.24
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

1-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]ethanone
CID 71010810
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 68861822
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 10338507
[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone
CID 68862033
N-[(1-ethylcyclopentyl)methyl]-1-(5-methyl-2-pyridinyl)methanamine
CID 103768740
(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 42606458
tert-butyl 4-methyl-4-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104956417
(4-methylpiperazin-1-yl)-[1-[(5-methyl-2-pyridinyl)methylamino]cyclopentyl]methanone
CID 75427028
N-[(4-fluoropiperidin-4-yl)methyl]-1-(5-methyl-2-pyridinyl)methanamine;trihydrochloride
CID 68863193
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5-hexadeuterio-4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 155615917
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
CID 160808919
3-methyl-2-[(5-methyl-2-pyridinyl)methylamino]butanoic acid
CID 81311715

Frequently Asked Questions

What is the IUPAC name of bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 174427330) is bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(CNCC2(Cl)CCN(C(=O)N3CCC(Cl)(CNCc4ccc(C)cn4)CC3)CC2)nc1.
What is the InChIKey of bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is IPYFMCQWIGXKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38Cl2N6O/c1-21-3-5-23(32-15-21)17-30-19-26(28)7-11-34(12-8-26)25(36)35-13-9-27(29,10-14-35)20-31-18-24-6-4-22(2)16-33-24/h3-6,15-16,30-31H,7-14,17-20H2,1-2H3.
What are the key properties of bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 533.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-chloro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 174427330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).