butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C25H35N5O2Sn — CID 70347355

IUPACbutyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCCCOC(=O)n1cc(CN2CCN(c3ccc([Sn](C)(C)C)cn3)CC2)c2cccnc21
InChIInChI=1S/C22H26N5O2.3CH3.Sn/c1-2-3-15-29-22(28)27-17-18(19-7-6-10-24-21(19)27)16-25-11-13-26(14-12-25)20-8-4-5-9-23-20;;;;/h4,6-10,17H,2-3,11-16H2,1H3;3*1H3;
InChIKeyDAJYAGPIIILRNY-UHFFFAOYSA-N
MW556.30 g/mol
LogP4.08
Rot. Bonds7

About butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 70347355) has the molecular formula C25H35N5O2Sn and a molecular weight of 556.30 g/mol. Its IUPAC name is butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID70347355
Molecular FormulaC25H35N5O2Sn
Molecular Weight556.30 g/mol
Exact Mass557.18
IUPAC Namebutyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCCCCOC(=O)n1cc(CN2CCN(c3ccc([Sn](C)(C)C)cn3)CC2)c2cccnc21
InChIInChI=1S/C22H26N5O2.3CH3.Sn/c1-2-3-15-29-22(28)27-17-18(19-7-6-10-24-21(19)27)16-25-11-13-26(14-12-25)20-8-4-5-9-23-20;;;;/h4,6-10,17H,2-3,11-16H2,1H3;3*1H3;
InChIKeyDAJYAGPIIILRNY-UHFFFAOYSA-N
XLogP4.08
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 54478976
butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66415107
butyl 4-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 154364766
[(2S)-1-butoxy-1-oxopropan-2-yl] 6-[4-[5-(1-butoxy-1-oxopropan-2-yl)oxycarbonyl-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
CID 18655692
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609
tert-butyl 3-(aminomethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 71748494
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
2-[4-[(4-butoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18536272
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
butyl 4-[[5-(hydroxycarbamoyl)-1-methylindol-3-yl]methyl]piperazine-1-carboxylate
CID 90768051
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 19958504

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 70347355) is butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CCCCOC(=O)n1cc(CN2CCN(c3ccc([Sn](C)(C)C)cn3)CC2)c2cccnc21.
What is the InChIKey of butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is DAJYAGPIIILRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O2.3CH3.Sn/c1-2-3-15-29-22(28)27-17-18(19-7-6-10-24-21(19)27)16-25-11-13-26(14-12-25)20-8-4-5-9-23-20;;;;/h4,6-10,17H,2-3,11-16H2,1H3;3*1H3;.
What are the key properties of butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 556.30 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4-(5-trimethylstannyl-2-pyridinyl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 70347355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).