tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C26H36N4O5 — CID 175451132

IUPACtert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCON(C)C(=O)c1ccc(COc2cccc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)n2)c(C)c1
InChIInChI=1S/C26H36N4O5/c1-18-15-20(24(31)28(6)33-7)11-12-21(18)17-34-23-10-8-9-22(27-23)29-13-14-30(19(2)16-29)25(32)35-26(3,4)5/h8-12,15,19H,13-14,16-17H2,1-7H3
InChIKeyPDVYZHXRLAYOEQ-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 175451132) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID175451132
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESCON(C)C(=O)c1ccc(COc2cccc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)n2)c(C)c1
InChIInChI=1S/C26H36N4O5/c1-18-15-20(24(31)28(6)33-7)11-12-21(18)17-34-23-10-8-9-22(27-23)29-13-14-30(19(2)16-29)25(32)35-26(3,4)5/h8-12,15,19H,13-14,16-17H2,1-7H3
InChIKeyPDVYZHXRLAYOEQ-UHFFFAOYSA-N
XLogP4.05
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 175451132) is tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate is CON(C)C(=O)c1ccc(COc2cccc(N3CCN(C(=O)OC(C)(C)C)C(C)C3)n2)c(C)c1.
What is the InChIKey of tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is PDVYZHXRLAYOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-18-15-20(24(31)28(6)33-7)11-12-21(18)17-34-23-10-8-9-22(27-23)29-13-14-30(19(2)16-29)25(32)35-26(3,4)5/h8-12,15,19H,13-14,16-17H2,1-7H3.
What are the key properties of tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-[methoxy(methyl)carbamoyl]-2-methylphenyl]methoxy]-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175451132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).