[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate

C26H34BrN3O6 — CID 57064763

IUPAC[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1c(N)nc(C)c(C(=O)CCCCCCCCCCBr)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H34BrN3O6/c1-3-35-26(32)36-24-23(19-13-12-14-20(17-19)30(33)34)22(18(2)29-25(24)28)21(31)15-10-8-6-4-5-7-9-11-16-27/h12-14,17H,3-11,15-16H2,1-2H3,(H2,28,29)
InChIKeyCIHVMEYOLLNCGO-UHFFFAOYSA-N
MW564.48 g/mol
LogP7.17
Rot. Bonds15

About [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate

[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate (PubChem CID 57064763) has the molecular formula C26H34BrN3O6 and a molecular weight of 564.48 g/mol. Its IUPAC name is [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate.

Molecular Properties

Compound Name[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate
PubChem CID57064763
Molecular FormulaC26H34BrN3O6
Molecular Weight564.48 g/mol
Exact Mass563.16
IUPAC Name[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1c(N)nc(C)c(C(=O)CCCCCCCCCCBr)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H34BrN3O6/c1-3-35-26(32)36-24-23(19-13-12-14-20(17-19)30(33)34)22(18(2)29-25(24)28)21(31)15-10-8-6-4-5-7-9-11-16-27/h12-14,17H,3-11,15-16H2,1-2H3,(H2,28,29)
InChIKeyCIHVMEYOLLNCGO-UHFFFAOYSA-N
XLogP7.17
TPSA134.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-8-(4,4-diphenylpiperidin-1-yl)octan-1-one;hydrochloride
CID 10484575
2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
CID 70471352
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
1-(3-nitrophenyl)hexan-1-one
CID 12026868
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate?
The IUPAC name of [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate (CID 57064763) is [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate.
What is the SMILES notation for [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate?
The canonical SMILES for [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1c(N)nc(C)c(C(=O)CCCCCCCCCCBr)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate?
The InChIKey is CIHVMEYOLLNCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O6/c1-3-35-26(32)36-24-23(19-13-12-14-20(17-19)30(33)34)22(18(2)29-25(24)28)21(31)15-10-8-6-4-5-7-9-11-16-27/h12-14,17H,3-11,15-16H2,1-2H3,(H2,28,29).
What are the key properties of [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate?
[2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate has a molecular weight of 564.48 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(11-bromoundecanoyl)-6-methyl-4-(3-nitrophenyl)-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 57064763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).