tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate

C26H39N5O4 — CID 156736196

IUPACtert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(OCCNC)n1
InChIInChI=1S/C26H39N5O4/c1-7-19-18-30(25(32)35-26(3,4)5)15-16-31(19)22-12-11-21(29-24(22)34-17-14-27-6)20-10-9-13-28-23(20)33-8-2/h9-13,19,27H,7-8,14-18H2,1-6H3/t19-/m1/s1
InChIKeyRJBMDGFCDOJCRK-LJQANCHMSA-N
MW485.63 g/mol
LogP3.98
Rot. Bonds9

About tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate

tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate (PubChem CID 156736196) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
PubChem CID156736196
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Nametert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(OCCNC)n1
InChIInChI=1S/C26H39N5O4/c1-7-19-18-30(25(32)35-26(3,4)5)15-16-31(19)22-12-11-21(29-24(22)34-17-14-27-6)20-10-9-13-28-23(20)33-8-2/h9-13,19,27H,7-8,14-18H2,1-6H3/t19-/m1/s1
InChIKeyRJBMDGFCDOJCRK-LJQANCHMSA-N
XLogP3.98
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(difluoromethyl)-4-fluorophenyl]-[(3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazin-1-yl]methanone
CID 156736292
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 146361413
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methyl-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146361240
3-[4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146382905
[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151346584
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
CID 146361406
(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151302137
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361242
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]-N-(1-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 160588499
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361207
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(1-methylazetidin-3-yl)methyl]pyridine-2-carboxamide
CID 146361251
3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-N-[2-(dimethylamino)ethyl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361184

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate (CID 156736196) is tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate is CCOc1ncccc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2CC)c(OCCNC)n1.
What is the InChIKey of tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
The InChIKey is RJBMDGFCDOJCRK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-7-19-18-30(25(32)35-26(3,4)5)15-16-31(19)22-12-11-21(29-24(22)34-17-14-27-6)20-10-9-13-28-23(20)33-8-2/h9-13,19,27H,7-8,14-18H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 156736196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).