[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate

C27H34N2O5 — CID 91053558

IUPAC[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
SMILESCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1OC(=O)C(C)c1oc(=O)oc1C
InChIInChI=1S/C27H34N2O5/c1-8-20-24(33-25(30)16(3)23-17(4)32-26(31)34-23)22(18-11-9-15(2)10-12-18)19(14-28)21(29-20)13-27(5,6)7/h9-12,16H,8,13-14,28H2,1-7H3
InChIKeyZSNYNBJNRVBLLX-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.23
Rot. Bonds7

About [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate

[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate (PubChem CID 91053558) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate.

Molecular Properties

Compound Name[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
PubChem CID91053558
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
SMILESCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1OC(=O)C(C)c1oc(=O)oc1C
InChIInChI=1S/C27H34N2O5/c1-8-20-24(33-25(30)16(3)23-17(4)32-26(31)34-23)22(18-11-9-15(2)10-12-18)19(14-28)21(29-20)13-27(5,6)7/h9-12,16H,8,13-14,28H2,1-7H3
InChIKeyZSNYNBJNRVBLLX-UHFFFAOYSA-N
XLogP5.23
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate
CID 90949876
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid
CID 11996845
2-[6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoic acid
CID 68919021
2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetic acid;dihydrochloride
CID 51051331
[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]methanol
CID 141115115
[2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-5-(phenoxymethyl)-3-pyridinyl]methanamine
CID 141115103
(4-methoxycarbonylphenyl)methyl 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 69443389
2-[3-(aminomethyl)-2-(2,2-dimethylpropyl)-4-(4-methylphenyl)quinolin-6-yl]-1,3-thiazole-4-carboxamide
CID 68828209
2,2-bis[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)-3-pyridinyl]acetonitrile;hydrochloride
CID 142755935
5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-propylpyridine-3-carboxylic acid
CID 69442860
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69449481
N-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-2,5-dimethylfuran-3-carboxamide
CID 69444483

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
The IUPAC name of [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate (CID 91053558) is [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate.
What is the SMILES notation for [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
The canonical SMILES for [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate is CCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1OC(=O)C(C)c1oc(=O)oc1C.
What is the InChIKey of [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
The InChIKey is ZSNYNBJNRVBLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-8-20-24(33-25(30)16(3)23-17(4)32-26(31)34-23)22(18-11-9-15(2)10-12-18)19(14-28)21(29-20)13-27(5,6)7/h9-12,16H,8,13-14,28H2,1-7H3.
What are the key properties of [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate?
[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate has a molecular weight of 466.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)-3-pyridinyl] 2-(5-methyl-2-oxo-1,3-dioxol-4-yl)propanoate is sourced from PubChem (CID 91053558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).