[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone

C18H24N4O — CID 119578814

IUPAC[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)C2)c(C)n1Cc1ccccn1
InChIInChI=1S/C18H24N4O/c1-13-11-21(9-8-19-13)18(23)17-10-14(2)22(15(17)3)12-16-6-4-5-7-20-16/h4-7,10,13,19H,8-9,11-12H2,1-3H3
InChIKeyCOBUZEXPSRNJCT-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.98
Rot. Bonds3

About [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone

[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone (PubChem CID 119578814) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
PubChem CID119578814
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCNC(C)C2)c(C)n1Cc1ccccn1
InChIInChI=1S/C18H24N4O/c1-13-11-21(9-8-19-13)18(23)17-10-14(2)22(15(17)3)12-16-6-4-5-7-20-16/h4-7,10,13,19H,8-9,11-12H2,1-3H3
InChIKeyCOBUZEXPSRNJCT-UHFFFAOYSA-N
XLogP1.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119545084
tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
CID 78864643
(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365218
(3-methylpiperazin-1-yl)-(2-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119578639
2,5-dimethyl-N-piperidin-4-yl-N-propyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 119824888
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
3-methyl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 71639374
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577534
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone (CID 119578814) is [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCNC(C)C2)c(C)n1Cc1ccccn1.
What is the InChIKey of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone?
The InChIKey is COBUZEXPSRNJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-11-21(9-8-19-13)18(23)17-10-14(2)22(15(17)3)12-16-6-4-5-7-20-16/h4-7,10,13,19H,8-9,11-12H2,1-3H3.
What are the key properties of [2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone?
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone has a molecular weight of 312.42 g/mol, XLogP of 1.98, 3 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]-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119578814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).