3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

C41H42N2O4 — CID 68869442

IUPAC3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)c4ccc(-c5ccccc5)cc4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C41H42N2O4/c1-41(2,3)32-18-21-33(22-19-32)47-34-20-17-31-24-38(42-37(35(31)25-34)23-27-9-7-8-10-27)40(46)43-36(26-39(44)45)30-15-13-29(14-16-30)28-11-5-4-6-12-28/h4-6,11-22,24-25,27,36H,7-10,23,26H2,1-3H3,(H,43,46)(H,44,45)
InChIKeySTXXNYJYTZFARA-UHFFFAOYSA-N
MW626.80 g/mol
LogP9.67
Rot. Bonds10

About 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 68869442) has the molecular formula C41H42N2O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID68869442
Molecular FormulaC41H42N2O4
Molecular Weight626.80 g/mol
Exact Mass626.31
IUPAC Name3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)c4ccc(-c5ccccc5)cc4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C41H42N2O4/c1-41(2,3)32-18-21-33(22-19-32)47-34-20-17-31-24-38(42-37(35(31)25-34)23-27-9-7-8-10-27)40(46)43-36(26-39(44)45)30-15-13-29(14-16-30)28-11-5-4-6-12-28/h4-6,11-22,24-25,27,36H,7-10,23,26H2,1-3H3,(H,43,46)(H,44,45)
InChIKeySTXXNYJYTZFARA-UHFFFAOYSA-N
XLogP9.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 68869442) is 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)c4ccc(-c5ccccc5)cc4)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is STXXNYJYTZFARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O4/c1-41(2,3)32-18-21-33(22-19-32)47-34-20-17-31-24-38(42-37(35(31)25-34)23-27-9-7-8-10-27)40(46)43-36(26-39(44)45)30-15-13-29(14-16-30)28-11-5-4-6-12-28/h4-6,11-22,24-25,27,36H,7-10,23,26H2,1-3H3,(H,43,46)(H,44,45).
What are the key properties of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 626.80 g/mol, XLogP of 9.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 68869442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).