ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone

C24H35N3O3 — CID 178152440

IUPACethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESCC.CC(C)c1cccc(C(=O)N2CCCC2)n1.CC(C)c1cccc(C(=O)O)n1
InChIInChI=1S/C13H18N2O.C9H11NO2.C2H6/c1-10(2)11-6-5-7-12(14-11)13(16)15-8-3-4-9-15;1-6(2)7-4-3-5-8(10-7)9(11)12;1-2/h5-7,10H,3-4,8-9H2,1-2H3;3-6H,1-2H3,(H,11,12);1-2H3
InChIKeyGOBLDWWEUQPTRQ-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.37
Rot. Bonds4

About ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone

ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone (PubChem CID 178152440) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
PubChem CID178152440
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Nameethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
SMILESCC.CC(C)c1cccc(C(=O)N2CCCC2)n1.CC(C)c1cccc(C(=O)O)n1
InChIInChI=1S/C13H18N2O.C9H11NO2.C2H6/c1-10(2)11-6-5-7-12(14-11)13(16)15-8-3-4-9-15;1-6(2)7-4-3-5-8(10-7)9(11)12;1-2/h5-7,10H,3-4,8-9H2,1-2H3;3-6H,1-2H3,(H,11,12);1-2H3
InChIKeyGOBLDWWEUQPTRQ-UHFFFAOYSA-N
XLogP5.37
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

6-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
azocan-1-yl-[6-(propan-2-ylamino)-2-pyridinyl]methanone
CID 115498168
(6-propan-2-ylpyridazin-3-yl)-pyrrolidin-1-ylmethanone
CID 113200325
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
bis(6-propan-2-yl-2-pyridinyl)methanone
CID 150446878
6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 134117115
1-[1-(6-propan-2-ylpyridine-2-carbonyl)azetidin-3-yl]imidazolidin-2-one
CID 138002733
CID 161363656
CID 161363656
N-(2-methylpropyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109094386
6-propan-2-ylpyridine-2-carbonyl chloride
CID 130153225
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821
[6-(aminomethyl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 82506917

Frequently Asked Questions

What is the IUPAC name of ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone (CID 178152440) is ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone is CC.CC(C)c1cccc(C(=O)N2CCCC2)n1.CC(C)c1cccc(C(=O)O)n1.
What is the InChIKey of ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
The InChIKey is GOBLDWWEUQPTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.C9H11NO2.C2H6/c1-10(2)11-6-5-7-12(14-11)13(16)15-8-3-4-9-15;1-6(2)7-4-3-5-8(10-7)9(11)12;1-2/h5-7,10H,3-4,8-9H2,1-2H3;3-6H,1-2H3,(H,11,12);1-2H3.
What are the key properties of ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone?
ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone has a molecular weight of 413.56 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 178152440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).