3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C47H46N2O5 — CID 68869703

IUPAC3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)c4ccc(-c5ccccc5Oc5ccccc5)cc4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C47H46N2O5/c1-47(2,3)35-22-25-37(26-23-35)53-38-24-21-34-28-43(48-42(40(34)29-38)27-31-11-7-8-12-31)46(52)49-41(30-45(50)51)33-19-17-32(18-20-33)39-15-9-10-16-44(39)54-36-13-5-4-6-14-36/h4-6,9-10,13-26,28-29,31,41H,7-8,11-12,27,30H2,1-3H3,(H,49,52)(H,50,51)
InChIKeyVILIZMGMKVBREV-UHFFFAOYSA-N
MW718.89 g/mol
LogP11.46
Rot. Bonds12

About 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 68869703) has the molecular formula C47H46N2O5 and a molecular weight of 718.89 g/mol. Its IUPAC name is 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
PubChem CID68869703
Molecular FormulaC47H46N2O5
Molecular Weight718.89 g/mol
Exact Mass718.34
IUPAC Name3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)c4ccc(-c5ccccc5Oc5ccccc5)cc4)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C47H46N2O5/c1-47(2,3)35-22-25-37(26-23-35)53-38-24-21-34-28-43(48-42(40(34)29-38)27-31-11-7-8-12-31)46(52)49-41(30-45(50)51)33-19-17-32(18-20-33)39-15-9-10-16-44(39)54-36-13-5-4-6-14-36/h4-6,9-10,13-26,28-29,31,41H,7-8,11-12,27,30H2,1-3H3,(H,49,52)(H,50,51)
InChIKeyVILIZMGMKVBREV-UHFFFAOYSA-N
XLogP11.46
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 511.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-phenoxyphenyl)phenyl]propanoic acid?
The IUPAC name of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 68869703) is 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)NC(CC(=O)O)c4ccc(-c5ccccc5Oc5ccccc5)cc4)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
The InChIKey is VILIZMGMKVBREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O5/c1-47(2,3)35-22-25-37(26-23-35)53-38-24-21-34-28-43(48-42(40(34)29-38)27-31-11-7-8-12-31)46(52)49-41(30-45(50)51)33-19-17-32(18-20-33)39-15-9-10-16-44(39)54-36-13-5-4-6-14-36/h4-6,9-10,13-26,28-29,31,41H,7-8,11-12,27,30H2,1-3H3,(H,49,52)(H,50,51).
What are the key properties of 3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 718.89 g/mol, XLogP of 11.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 68869703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).