[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone

C24H26N4O2 — CID 39915731

IUPAC[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c(C)n1Cc1ccccn1
InChIInChI=1S/C24H26N4O2/c1-18-16-22(19(2)28(18)17-21-10-6-7-11-25-21)24(30)27-14-12-26(13-15-27)23(29)20-8-4-3-5-9-20/h3-11,16H,12-15,17H2,1-2H3
InChIKeyDRVFNBFIMSGVDF-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.15
Rot. Bonds4

About [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 39915731) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID39915731
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c(C)n1Cc1ccccn1
InChIInChI=1S/C24H26N4O2/c1-18-16-22(19(2)28(18)17-21-10-6-7-11-25-21)24(30)27-14-12-26(13-15-27)23(29)20-8-4-3-5-9-20/h3-11,16H,12-15,17H2,1-2H3
InChIKeyDRVFNBFIMSGVDF-UHFFFAOYSA-N
XLogP3.15
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazine-1-carboxylate
CID 78864643
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119545084
[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119578814
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
CID 119485504
(2S)-1-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365218
2-[[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]amino]propanoic acid
CID 119348636
1-[4-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520501
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
2,5-dimethyl-N-(4-methylcyclohexyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39907744
2,5-dimethyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86983302
(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804333
3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 78863541

Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone (CID 39915731) is [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c(C)n1Cc1ccccn1.
What is the InChIKey of [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is DRVFNBFIMSGVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-16-22(19(2)28(18)17-21-10-6-7-11-25-21)24(30)27-14-12-26(13-15-27)23(29)20-8-4-3-5-9-20/h3-11,16H,12-15,17H2,1-2H3.
What are the key properties of [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 402.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 39915731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).