ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate

C22H29N5O3 — CID 55744407

IUPACethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)nc1C
InChIInChI=1S/C22H29N5O3/c1-4-26-10-12-27(13-11-26)20-9-6-17(14-23-20)15-24-21(28)19-8-7-18(16(3)25-19)22(29)30-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,28)
InChIKeyTUSPYAQBAKUHHF-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.03
Rot. Bonds7

About ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate

ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate (PubChem CID 55744407) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate
PubChem CID55744407
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Nameethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)nc1C
InChIInChI=1S/C22H29N5O3/c1-4-26-10-12-27(13-11-26)20-9-6-17(14-23-20)15-24-21(28)19-8-7-18(16(3)25-19)22(29)30-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,28)
InChIKeyTUSPYAQBAKUHHF-UHFFFAOYSA-N
XLogP2.03
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate with MolForge

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Related Compounds

N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2,6-dimethylquinoline-3-carboxamide
CID 47057738
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55744365
5-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]pyrazine-2-carboxamide
CID 109278578
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-propan-2-ylbenzamide
CID 55744551
6-methyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]pyridine-2-carboxamide
CID 47042368
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]but-2-ynamide
CID 146083518
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methoxybenzamide
CID 11638950
1-(4-chlorophenyl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78879226
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
CID 55820610
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(5-methoxypentyl)urea
CID 86870917
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55744150
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55965063

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate (CID 55744407) is ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)nc1C.
What is the InChIKey of ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate?
The InChIKey is TUSPYAQBAKUHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-26-10-12-27(13-11-26)20-9-6-17(14-23-20)15-24-21(28)19-8-7-18(16(3)25-19)22(29)30-5-2/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate has a molecular weight of 411.51 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylcarbamoyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55744407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).