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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Related Compounds

3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
1-[3-[(4-methoxyphenyl)methylamino]pyrazin-2-yl]pentane-1,3-dione
CID 176616355
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[6-bromo-3-[(4-methoxyphenyl)methylamino]pyrazine-2-carbonyl]-2-methyl-3-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 178108183
tert-butyl 5-[(4-methoxyphenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379692
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 171535644
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352

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).