[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

C20H30Cl2N4O — CID 119545084

IUPAC[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2cc(C)n(Cc3ccccn3)c2C)CC1.Cl.Cl
InChIInChI=1S/C20H28N4O.2ClH/c1-15-12-19(16(2)24(15)14-18-6-4-5-9-22-18)20(25)23-10-7-17(8-11-23)13-21-3;;/h4-6,9,12,17,21H,7-8,10-11,13-14H2,1-3H3;2*1H
InChIKeyKIBUUJRQVFIQRZ-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.46
Rot. Bonds5

About [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride

[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119545084) has the molecular formula C20H30Cl2N4O and a molecular weight of 413.39 g/mol. Its IUPAC name is [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119545084
Molecular FormulaC20H30Cl2N4O
Molecular Weight413.39 g/mol
Exact Mass412.18
IUPAC Name[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCNCC1CCN(C(=O)c2cc(C)n(Cc3ccccn3)c2C)CC1.Cl.Cl
InChIInChI=1S/C20H28N4O.2ClH/c1-15-12-19(16(2)24(15)14-18-6-4-5-9-22-18)20(25)23-10-7-17(8-11-23)13-21-3;;/h4-6,9,12,17,21H,7-8,10-11,13-14H2,1-3H3;2*1H
InChIKeyKIBUUJRQVFIQRZ-UHFFFAOYSA-N
XLogP3.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 119485504
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
CID 78864643
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119544074
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578814
(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365218
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544565
[4-(methylaminomethyl)piperidin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119545764
[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545631
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
N-(1-amino-2-cyclopropylpropan-2-yl)-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide;dihydrochloride
CID 119574320

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119545084) is [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CNCC1CCN(C(=O)c2cc(C)n(Cc3ccccn3)c2C)CC1.Cl.Cl.
What is the InChIKey of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is KIBUUJRQVFIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O.2ClH/c1-15-12-19(16(2)24(15)14-18-6-4-5-9-22-18)20(25)23-10-7-17(8-11-23)13-21-3;;/h4-6,9,12,17,21H,7-8,10-11,13-14H2,1-3H3;2*1H.
What are the key properties of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119545084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).