methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate

C26H29N5O4 — CID 66914851

IUPACmethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate
SMILESCOC(=O)Cn1cccc1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1
InChIInChI=1S/C26H29N5O4/c1-18-15-19(2)27-23(16-18)30-13-11-29(12-14-30)21-8-6-20(7-9-21)28-26(34)25(33)22-5-4-10-31(22)17-24(32)35-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,34)
InChIKeyDYHBZPMWEUASDI-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.82
Rot. Bonds7

About methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate

methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate (PubChem CID 66914851) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate
PubChem CID66914851
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Namemethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate
SMILESCOC(=O)Cn1cccc1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1
InChIInChI=1S/C26H29N5O4/c1-18-15-19(2)27-23(16-18)30-13-11-29(12-14-30)21-8-6-20(7-9-21)28-26(34)25(33)22-5-4-10-31(22)17-24(32)35-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,34)
InChIKeyDYHBZPMWEUASDI-UHFFFAOYSA-N
XLogP2.82
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(methoxymethyl)-3-phenylpyrrol-2-yl]-2-oxoacetamide
CID 66914698
2-[4-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
CID 66914674
ethyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]-5-methyl-3-phenylpyrrol-1-yl]acetate
CID 66914978
2-[1-[2-(dimethylamino)ethyl]-3-phenylpyrrol-2-yl]-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
CID 66914873
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-(7-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
CID 67326733
2-(2-cyclohexylindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)-1,4-diazepan-1-yl]phenyl]-2-oxoacetamide
CID 67107495
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[1-(3-ethoxypropyl)-5-methyl-3-phenylpyrrol-2-yl]-2-oxoacetamide
CID 66915004
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-[5-methyl-3-[phenyl(pyridin-3-yl)methyl]-1H-pyrrol-2-yl]-2-oxoacetamide
CID 67238945
2-(2-tert-butyl-2,3-dihydroindolizin-3-yl)-N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxoacetamide
CID 70910967
1-(4,6-dimethyl-2-pyridinyl)-4-phenylpiperazine
CID 141329163
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 24998551
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-3-(methoxymethyl)phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide
CID 67106882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate (CID 66914851) is methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate is COC(=O)Cn1cccc1C(=O)C(=O)Nc1ccc(N2CCN(c3cc(C)cc(C)n3)CC2)cc1.
What is the InChIKey of methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate?
The InChIKey is DYHBZPMWEUASDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-18-15-19(2)27-23(16-18)30-13-11-29(12-14-30)21-8-6-20(7-9-21)28-26(34)25(33)22-5-4-10-31(22)17-24(32)35-3/h4-10,15-16H,11-14,17H2,1-3H3,(H,28,34).
What are the key properties of methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate?
methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate has a molecular weight of 475.55 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]anilino]-2-oxoacetyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 66914851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).