[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate

C26H42N4O8 — CID 88635536

IUPAC[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CNC(=O)N2CCC(C(C)O[N+](=O)[O-])CC2)c(C)c1C
InChIInChI=1S/C26H42N4O8/c1-16-12-23(17(2)18(3)24(16)37-20(5)31)36-14-22(32)13-28-26(6,7)15-27-25(33)29-10-8-21(9-11-29)19(4)38-30(34)35/h12,19,21-22,28,32H,8-11,13-15H2,1-7H3,(H,27,33)
InChIKeyBWSCBURCYXTQAS-UHFFFAOYSA-N
MW538.64 g/mol
LogP2.66
Rot. Bonds12

About [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate

[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 88635536) has the molecular formula C26H42N4O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID88635536
Molecular FormulaC26H42N4O8
Molecular Weight538.64 g/mol
Exact Mass538.30
IUPAC Name[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CNC(=O)N2CCC(C(C)O[N+](=O)[O-])CC2)c(C)c1C
InChIInChI=1S/C26H42N4O8/c1-16-12-23(17(2)18(3)24(16)37-20(5)31)36-14-22(32)13-28-26(6,7)15-27-25(33)29-10-8-21(9-11-29)19(4)38-30(34)35/h12,19,21-22,28,32H,8-11,13-15H2,1-7H3,(H,27,33)
InChIKeyBWSCBURCYXTQAS-UHFFFAOYSA-N
XLogP2.66
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate (CID 88635536) is [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Oc1c(C)cc(OCC(O)CNC(C)(C)CNC(=O)N2CCC(C(C)O[N+](=O)[O-])CC2)c(C)c1C.
What is the InChIKey of [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is BWSCBURCYXTQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O8/c1-16-12-23(17(2)18(3)24(16)37-20(5)31)36-14-22(32)13-28-26(6,7)15-27-25(33)29-10-8-21(9-11-29)19(4)38-30(34)35/h12,19,21-22,28,32H,8-11,13-15H2,1-7H3,(H,27,33).
What are the key properties of [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate?
[4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 538.64 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-[[2-methyl-1-[[4-(1-nitrooxyethyl)piperidine-1-carbonyl]amino]propan-2-yl]amino]propoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 88635536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).