7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid

C26H29NO3 — CID 69116579

IUPAC7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1ccc(OC(c2ccc3cc(C(=O)O)ncc3c2)C2CCCC2)cc1
InChIInChI=1S/C26H29NO3/c1-26(2,3)21-10-12-22(13-11-21)30-24(17-6-4-5-7-17)19-9-8-18-15-23(25(28)29)27-16-20(18)14-19/h8-17,24H,4-7H2,1-3H3,(H,28,29)
InChIKeyCEUJTYYWTDDWDV-UHFFFAOYSA-N
MW403.52 g/mol
LogP6.54
Rot. Bonds5

About 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid

7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid (PubChem CID 69116579) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid
PubChem CID69116579
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid
SMILESCC(C)(C)c1ccc(OC(c2ccc3cc(C(=O)O)ncc3c2)C2CCCC2)cc1
InChIInChI=1S/C26H29NO3/c1-26(2,3)21-10-12-22(13-11-21)30-24(17-6-4-5-7-17)19-9-8-18-15-23(25(28)29)27-16-20(18)14-19/h8-17,24H,4-7H2,1-3H3,(H,28,29)
InChIKeyCEUJTYYWTDDWDV-UHFFFAOYSA-N
XLogP6.54
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid (CID 69116579) is 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid is CC(C)(C)c1ccc(OC(c2ccc3cc(C(=O)O)ncc3c2)C2CCCC2)cc1.
What is the InChIKey of 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid?
The InChIKey is CEUJTYYWTDDWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-26(2,3)21-10-12-22(13-11-21)30-24(17-6-4-5-7-17)19-9-8-18-15-23(25(28)29)27-16-20(18)14-19/h8-17,24H,4-7H2,1-3H3,(H,28,29).
What are the key properties of 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid?
7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid has a molecular weight of 403.52 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 69116579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).