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

C25H32N6O3 — CID 137288555

IUPACtert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)c1
InChIInChI=1S/C25H32N6O3/c1-17-6-5-7-18(16-17)29-21(27)20-19(8-13-28-22(20)32)30-25(9-12-26)10-14-31(15-11-25)23(33)34-24(2,3)4/h5-8,13,16H,9-11,14-15H2,1-4H3,(H2,27,29)(H2,28,30,32)
InChIKeyMLTWFYQRDNWENX-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.82
Rot. Bonds5

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

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288555) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288555
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)c1
InChIInChI=1S/C25H32N6O3/c1-17-6-5-7-18(16-17)29-21(27)20-19(8-13-28-22(20)32)30-25(9-12-26)10-14-31(15-11-25)23(33)34-24(2,3)4/h5-8,13,16H,9-11,14-15H2,1-4H3,(H2,27,29)(H2,28,30,32)
InChIKeyMLTWFYQRDNWENX-UHFFFAOYSA-N
XLogP3.82
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.82
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'}

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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-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288555) is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is Cc1cccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc[nH]c2=O)c1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is MLTWFYQRDNWENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-17-6-5-7-18(16-17)29-21(27)20-19(8-13-28-22(20)32)30-25(9-12-26)10-14-31(15-11-25)23(33)34-24(2,3)4/h5-8,13,16H,9-11,14-15H2,1-4H3,(H2,27,29)(H2,28,30,32).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).