tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate

C22H25ClN4O3 — CID 126810759

IUPACtert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C=Cc2ccc(Cl)nc2)C(c2cccnc2)C1
InChIInChI=1S/C22H25ClN4O3/c1-22(2,3)30-21(29)26-11-12-27(18(15-26)17-5-4-10-24-14-17)20(28)9-7-16-6-8-19(23)25-13-16/h4-10,13-14,18H,11-12,15H2,1-3H3
InChIKeyMFVSSPSPKCRTSN-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate

tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate (PubChem CID 126810759) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
PubChem CID126810759
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Nametert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C=Cc2ccc(Cl)nc2)C(c2cccnc2)C1
InChIInChI=1S/C22H25ClN4O3/c1-22(2,3)30-21(29)26-11-12-27(18(15-26)17-5-4-10-24-14-17)20(28)9-7-16-6-8-19(23)25-13-16/h4-10,13-14,18H,11-12,15H2,1-3H3
InChIKeyMFVSSPSPKCRTSN-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
tert-butyl (3S)-3-methyl-4-[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 166189563
(E)-3-[4-(dimethylamino)phenyl]-1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]prop-2-en-1-one
CID 721304
(E)-3-(4-fluorophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 42923748
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl (3S)-3-(2-chlorophenyl)-4-[2-(6-methyl-3-pyridinyl)acetyl]piperazine-1-carboxylate
CID 100733768
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 119040409
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate (CID 126810759) is tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C=Cc2ccc(Cl)nc2)C(c2cccnc2)C1.
What is the InChIKey of tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
The InChIKey is MFVSSPSPKCRTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-22(2,3)30-21(29)26-11-12-27(18(15-26)17-5-4-10-24-14-17)20(28)9-7-16-6-8-19(23)25-13-16/h4-10,13-14,18H,11-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 126810759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).