tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate

C26H34N6O3 — CID 139304409

IUPACtert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2cccc(CC#N)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H34N6O3/c1-5-26(11-15-32(16-12-26)24(34)35-25(2,3)4)31-20-10-14-29-23(33)21(20)22(28)30-19-8-6-7-18(17-19)9-13-27/h6-8,10,14,17H,5,9,11-12,15-16H2,1-4H3,(H2,28,30)(H2,29,31,33)
InChIKeyQKJANOYUDHAZMF-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate

tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate (PubChem CID 139304409) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
PubChem CID139304409
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Nametert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2cccc(CC#N)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H34N6O3/c1-5-26(11-15-32(16-12-26)24(34)35-25(2,3)4)31-20-10-14-29-23(33)21(20)22(28)30-19-8-6-7-18(17-19)9-13-27/h6-8,10,14,17H,5,9,11-12,15-16H2,1-4H3,(H2,28,30)(H2,29,31,33)
InChIKeyQKJANOYUDHAZMF-UHFFFAOYSA-N
XLogP4.07
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[[(E)-3-amino-2-carbamoyl-3-(4-fluorophenyl)iminoprop-1-enyl]amino]-4-cyanocyclohexyl]methyl]carbamate
CID 137176651
tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-5-fluorophenyl]methyl]carbamate
CID 137281897
tert-butyl N-[[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-fluorophenyl]methyl]carbamate
CID 137281991
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288538
4-[[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288548
methyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288559
tert-butyl 4-[[3-[N'-[4-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
CID 137288601
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-fluorophenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288756
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288791
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304393
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304532
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(pentafluoro-lambda6-sulfanyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 144712837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate (CID 139304409) is tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate is CCC1(Nc2cc[nH]c(=O)c2/C(N)=N/c2cccc(CC#N)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
The InChIKey is QKJANOYUDHAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-5-26(11-15-32(16-12-26)24(34)35-25(2,3)4)31-20-10-14-29-23(33)21(20)22(28)30-19-8-6-7-18(17-19)9-13-27/h6-8,10,14,17H,5,9,11-12,15-16H2,1-4H3,(H2,28,30)(H2,29,31,33).
What are the key properties of tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate?
tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[N'-[3-(cyanomethyl)phenyl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 139304409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).