3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid

C27H32N4O5 — CID 144867304

IUPAC3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid
SMILESCNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4NO3)c2)cc1OC
InChIInChI=1S/C27H32N4O5/c1-17-8-9-18(21(15-26(32)33)19-13-22(28)27(29-2)25(14-19)34-3)12-20(17)16-31-10-11-35-24-7-5-4-6-23(24)30-36-31/h4-9,12-14,21,29-30H,10-11,15-16,28H2,1-3H3,(H,32,33)
InChIKeyJUAJVIDTYGZQDI-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.39
Rot. Bonds8

About 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid (PubChem CID 144867304) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid
PubChem CID144867304
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid
SMILESCNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4NO3)c2)cc1OC
InChIInChI=1S/C27H32N4O5/c1-17-8-9-18(21(15-26(32)33)19-13-22(28)27(29-2)25(14-19)34-3)12-20(17)16-31-10-11-35-24-7-5-4-6-23(24)30-36-31/h4-9,12-14,21,29-30H,10-11,15-16,28H2,1-3H3,(H,32,33)
InChIKeyJUAJVIDTYGZQDI-UHFFFAOYSA-N
XLogP4.39
TPSA118.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid (CID 144867304) is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid is CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4NO3)c2)cc1OC.
What is the InChIKey of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid?
The InChIKey is JUAJVIDTYGZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-17-8-9-18(21(15-26(32)33)19-13-22(28)27(29-2)25(14-19)34-3)12-20(17)16-31-10-11-35-24-7-5-4-6-23(24)30-36-31/h4-9,12-14,21,29-30H,10-11,15-16,28H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid?
3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid has a molecular weight of 492.58 g/mol, XLogP of 4.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-(4,5-dihydro-1H-2,6,1,3-benzodioxadiazocin-3-ylmethyl)-4-methylphenyl]propanoic acid is sourced from PubChem (CID 144867304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).