6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid

C26H33N5O6 — CID 70698518

IUPAC6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid
SMILESCOc1ccc(CCNC(C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H33N5O6/c1-26(12-5-4-6-24(32)33,27-13-11-18-7-9-20(34-2)22(16-18)35-3)25-28-29-30-31(25)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,27H,4-6,11-15H2,1-3H3,(H,32,33)
InChIKeyBQOLQXJIKKCAFO-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.14
Rot. Bonds13

About 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid

6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid (PubChem CID 70698518) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid.

Molecular Properties

Compound Name6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid
PubChem CID70698518
Molecular FormulaC26H33N5O6
Molecular Weight511.58 g/mol
Exact Mass511.24
IUPAC Name6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid
SMILESCOc1ccc(CCNC(C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C26H33N5O6/c1-26(12-5-4-6-24(32)33,27-13-11-18-7-9-20(34-2)22(16-18)35-3)25-28-29-30-31(25)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,27H,4-6,11-15H2,1-3H3,(H,32,33)
InChIKeyBQOLQXJIKKCAFO-UHFFFAOYSA-N
XLogP3.14
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid?
The IUPAC name of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid (CID 70698518) is 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid.
What is the SMILES notation for 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid?
The canonical SMILES for 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid is COc1ccc(CCNC(C)(CCCCC(=O)O)c2nnnn2-c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid?
The InChIKey is BQOLQXJIKKCAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-26(12-5-4-6-24(32)33,27-13-11-18-7-9-20(34-2)22(16-18)35-3)25-28-29-30-31(25)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,27H,4-6,11-15H2,1-3H3,(H,32,33).
What are the key properties of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid?
6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid has a molecular weight of 511.58 g/mol, XLogP of 3.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]heptanoic acid is sourced from PubChem (CID 70698518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).