[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate

C31H38N6O3 — CID 11353251

IUPAC[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(C)cn4)CC3)nc2)cc1
InChIInChI=1S/C31H38N6O3/c1-3-27-6-4-5-15-37(27)22-24-8-10-25(11-9-24)30(38)34-26-12-14-29(33-21-26)40-31(39)36-18-16-35(17-19-36)28-13-7-23(2)20-32-28/h7-14,20-21,27H,3-6,15-19,22H2,1-2H3,(H,34,38)
InChIKeyRUCXYVBAMDBKNN-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.12
Rot. Bonds7

About [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 11353251) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID11353251
Molecular FormulaC31H38N6O3
Molecular Weight542.68 g/mol
Exact Mass542.30
IUPAC Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(C)cn4)CC3)nc2)cc1
InChIInChI=1S/C31H38N6O3/c1-3-27-6-4-5-15-37(27)22-24-8-10-25(11-9-24)30(38)34-26-12-14-29(33-21-26)40-31(39)36-18-16-35(17-19-36)28-13-7-23(2)20-32-28/h7-14,20-21,27H,3-6,15-19,22H2,1-2H3,(H,34,38)
InChIKeyRUCXYVBAMDBKNN-UHFFFAOYSA-N
XLogP5.12
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate
CID 11296532
[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11478380
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
N-[6-(2-ethylpiperidin-1-yl)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113015544
ethyl 4-[5-[(3,4-dimethylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014233
ethyl 4-[5-[(3-methylbenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014225
ethyl 5-[4-[5-[(4-methylbenzoyl)amino]-2-pyridinyl]piperazin-1-yl]-5-oxopentanoate
CID 46084352
4-ethoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 41303356
4-chloro-N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 42850043
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983
3-methyl-N-[6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46157259
N-[6-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 46041984

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 11353251) is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate is CCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(C)cn4)CC3)nc2)cc1.
What is the InChIKey of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is RUCXYVBAMDBKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-3-27-6-4-5-15-37(27)22-24-8-10-25(11-9-24)30(38)34-26-12-14-29(33-21-26)40-31(39)36-18-16-35(17-19-36)28-13-7-23(2)20-32-28/h7-14,20-21,27H,3-6,15-19,22H2,1-2H3,(H,34,38).
What are the key properties of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate?
[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 11353251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).