[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone

C21H31N7O — CID 45202852

IUPAC[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
SMILESCNc1ncccc1C(=O)N1CCC(n2cc(CN3CCCC(C)C3)nn2)CC1
InChIInChI=1S/C21H31N7O/c1-16-5-4-10-26(13-16)14-17-15-28(25-24-17)18-7-11-27(12-8-18)21(29)19-6-3-9-23-20(19)22-2/h3,6,9,15-16,18H,4-5,7-8,10-14H2,1-2H3,(H,22,23)
InChIKeyDECRHONHCLIDNQ-UHFFFAOYSA-N
MW397.53 g/mol
LogP2.42
Rot. Bonds5

About [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone

[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 45202852) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
PubChem CID45202852
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone
SMILESCNc1ncccc1C(=O)N1CCC(n2cc(CN3CCCC(C)C3)nn2)CC1
InChIInChI=1S/C21H31N7O/c1-16-5-4-10-26(13-16)14-17-15-28(25-24-17)18-7-11-27(12-8-18)21(29)19-6-3-9-23-20(19)22-2/h3,6,9,15-16,18H,4-5,7-8,10-14H2,1-2H3,(H,22,23)
InChIKeyDECRHONHCLIDNQ-UHFFFAOYSA-N
XLogP2.42
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[2-(methylamino)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 62172050
(3,5-dimethylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 62166241
[4-(hydroxymethyl)piperidin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 62185539
[(4R)-4-methylazepan-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 96502046
(2-hydrazinyl-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 62249185
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624
(3-methylpiperidin-1-yl)-[2-(propylamino)-3-pyridinyl]methanone
CID 62172051
(4-benzylpiperidin-1-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 84575153
[(3R)-4-benzyl-3-methylpiperazin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 170939364
[2-[2-(3-methylpiperidin-1-yl)propylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133328244
piperidin-1-yl-[1-[1-(pyridin-2-ylmethyl)piperidin-3-yl]triazol-4-yl]methanone
CID 45167027
(2-ethylmorpholin-4-yl)-[2-(methylamino)-3-pyridinyl]methanone
CID 62170253

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone (CID 45202852) is [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone is CNc1ncccc1C(=O)N1CCC(n2cc(CN3CCCC(C)C3)nn2)CC1.
What is the InChIKey of [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is DECRHONHCLIDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-16-5-4-10-26(13-16)14-17-15-28(25-24-17)18-7-11-27(12-8-18)21(29)19-6-3-9-23-20(19)22-2/h3,6,9,15-16,18H,4-5,7-8,10-14H2,1-2H3,(H,22,23).
What are the key properties of [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone?
[2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 397.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-3-pyridinyl]-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45202852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).