2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid

C35H38N2O4 — CID 68871279

IUPAC2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid
SMILESCN(C(=O)c1cc2ccc(C(Oc3ccc(C(C)(C)C)cc3)C3CCCC3)cc2cn1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C35H38N2O4/c1-35(2,3)28-16-18-29(19-17-28)41-32(24-12-8-9-13-24)26-15-14-25-21-30(36-22-27(25)20-26)33(38)37(4)31(34(39)40)23-10-6-5-7-11-23/h5-7,10-11,14-22,24,31-32H,8-9,12-13H2,1-4H3,(H,39,40)
InChIKeyNCAYZEZFCCHMQF-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.74
Rot. Bonds8

About 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid

2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid (PubChem CID 68871279) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid
PubChem CID68871279
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid
SMILESCN(C(=O)c1cc2ccc(C(Oc3ccc(C(C)(C)C)cc3)C3CCCC3)cc2cn1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C35H38N2O4/c1-35(2,3)28-16-18-29(19-17-28)41-32(24-12-8-9-13-24)26-15-14-25-21-30(36-22-27(25)20-26)33(38)37(4)31(34(39)40)23-10-6-5-7-11-23/h5-7,10-11,14-22,24,31-32H,8-9,12-13H2,1-4H3,(H,39,40)
InChIKeyNCAYZEZFCCHMQF-UHFFFAOYSA-N
XLogP7.74
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid (CID 68871279) is 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid is CN(C(=O)c1cc2ccc(C(Oc3ccc(C(C)(C)C)cc3)C3CCCC3)cc2cn1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid?
The InChIKey is NCAYZEZFCCHMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-35(2,3)28-16-18-29(19-17-28)41-32(24-12-8-9-13-24)26-15-14-25-21-30(36-22-27(25)20-26)33(38)37(4)31(34(39)40)23-10-6-5-7-11-23/h5-7,10-11,14-22,24,31-32H,8-9,12-13H2,1-4H3,(H,39,40).
What are the key properties of 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid?
2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid has a molecular weight of 550.70 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4-tert-butylphenoxy)-cyclopentylmethyl]isoquinoline-3-carbonyl]-methylamino]-2-phenylacetic acid is sourced from PubChem (CID 68871279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).