[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate

C32H33NO4 — CID 90705283

IUPAC[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate
SMILESCC(C)(C)c1ccc(Oc2ccc3cnc(C(=O)Oc4cccc(OCC5CCCC5)c4)cc3c2)cc1
InChIInChI=1S/C32H33NO4/c1-32(2,3)25-12-15-26(16-13-25)36-29-14-11-23-20-33-30(18-24(23)17-29)31(34)37-28-10-6-9-27(19-28)35-21-22-7-4-5-8-22/h6,9-20,22H,4-5,7-8,21H2,1-3H3
InChIKeyVABUJFCRTCVDCN-UHFFFAOYSA-N
MW495.62 g/mol
LogP8.11
Rot. Bonds7

About [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate

[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate (PubChem CID 90705283) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate
PubChem CID90705283
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate
SMILESCC(C)(C)c1ccc(Oc2ccc3cnc(C(=O)Oc4cccc(OCC5CCCC5)c4)cc3c2)cc1
InChIInChI=1S/C32H33NO4/c1-32(2,3)25-12-15-26(16-13-25)36-29-14-11-23-20-33-30(18-24(23)17-29)31(34)37-28-10-6-9-27(19-28)35-21-22-7-4-5-8-22/h6,9-20,22H,4-5,7-8,21H2,1-3H3
InChIKeyVABUJFCRTCVDCN-UHFFFAOYSA-N
XLogP8.11
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate?
The IUPAC name of [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate (CID 90705283) is [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate?
The canonical SMILES for [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate is CC(C)(C)c1ccc(Oc2ccc3cnc(C(=O)Oc4cccc(OCC5CCCC5)c4)cc3c2)cc1.
What is the InChIKey of [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate?
The InChIKey is VABUJFCRTCVDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-32(2,3)25-12-15-26(16-13-25)36-29-14-11-23-20-33-30(18-24(23)17-29)31(34)37-28-10-6-9-27(19-28)35-21-22-7-4-5-8-22/h6,9-20,22H,4-5,7-8,21H2,1-3H3.
What are the key properties of [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate?
[3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopentylmethoxy)phenyl] 6-(4-tert-butylphenoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 90705283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).