tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate

C20H28ClN5O3 — CID 137203969

IUPACtert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILES[H]/N=C(Cl)/C=C(/Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1)C(=O)NC
InChIInChI=1S/C20H28ClN5O3/c1-20(2,3)29-19(28)26-9-7-13(8-10-26)14-5-6-17(24-12-14)25-15(11-16(21)22)18(27)23-4/h5-6,11-13,22H,7-10H2,1-4H3,(H,23,27)(H,24,25)/b15-11+,22-16-
InChIKeyUZPWOAHHERRQRZ-BGFDYXISSA-N
MW421.93 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 137203969) has the molecular formula C20H28ClN5O3 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID137203969
Molecular FormulaC20H28ClN5O3
Molecular Weight421.93 g/mol
Exact Mass421.19
IUPAC Nametert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate
SMILES[H]/N=C(Cl)/C=C(/Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1)C(=O)NC
InChIInChI=1S/C20H28ClN5O3/c1-20(2,3)29-19(28)26-9-7-13(8-10-26)14-5-6-17(24-12-14)25-15(11-16(21)22)18(27)23-4/h5-6,11-13,22H,7-10H2,1-4H3,(H,23,27)(H,24,25)/b15-11+,22-16-
InChIKeyUZPWOAHHERRQRZ-BGFDYXISSA-N
XLogP3.45
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 66742247
tert-butyl N-(5-cyclopropyl-2-pyridinyl)carbamate;formic acid
CID 145262519
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
[4-[6-(methylamino)-3-pyridinyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175024040
tert-butyl (3R)-3-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]pyrrolidine-1-carboxylate
CID 66742894
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(2-oxo-1H-pyrimidin-5-yl)piperidine-1-carboxylate
CID 164662482
tert-butyl 4-[[(5-amino-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 53255819
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-[5-(methylamino)-2-pyridinyl]piperidine-1-carboxylate
CID 167190668

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate (CID 137203969) is tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate is [H]/N=C(Cl)/C=C(/Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cn1)C(=O)NC.
What is the InChIKey of tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is UZPWOAHHERRQRZ-BGFDYXISSA-N. The full InChI is InChI=1S/C20H28ClN5O3/c1-20(2,3)29-19(28)26-9-7-13(8-10-26)14-5-6-17(24-12-14)25-15(11-16(21)22)18(27)23-4/h5-6,11-13,22H,7-10H2,1-4H3,(H,23,27)(H,24,25)/b15-11+,22-16-.
What are the key properties of tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[(E)-4-chloro-4-imino-1-(methylamino)-1-oxobut-2-en-2-yl]amino]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 137203969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).