tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate

C26H35N5O5 — CID 176616321

IUPACtert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate
SMILESCCC(=O)C(C(=O)c1nccnc1NCc1ccc(OC)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35N5O5/c1-6-20(32)22(30-13-15-31(16-14-30)25(34)36-26(2,3)4)23(33)21-24(28-12-11-27-21)29-17-18-7-9-19(35-5)10-8-18/h7-12,22H,6,13-17H2,1-5H3,(H,28,29)
InChIKeyPMLBDOTVDSXLSQ-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.18
Rot. Bonds9

About tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate (PubChem CID 176616321) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate
PubChem CID176616321
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Nametert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate
SMILESCCC(=O)C(C(=O)c1nccnc1NCc1ccc(OC)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35N5O5/c1-6-20(32)22(30-13-15-31(16-14-30)25(34)36-26(2,3)4)23(33)21-24(28-12-11-27-21)29-17-18-7-9-19(35-5)10-8-18/h7-12,22H,6,13-17H2,1-5H3,(H,28,29)
InChIKeyPMLBDOTVDSXLSQ-UHFFFAOYSA-N
XLogP3.18
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate (CID 176616321) is tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate is CCC(=O)C(C(=O)c1nccnc1NCc1ccc(OC)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate?
The InChIKey is PMLBDOTVDSXLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-6-20(32)22(30-13-15-31(16-14-30)25(34)36-26(2,3)4)23(33)21-24(28-12-11-27-21)29-17-18-7-9-19(35-5)10-8-18/h7-12,22H,6,13-17H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]-1,3-dioxopentan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 176616321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).