1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid

C25H25NO3 — CID 67581571

IUPAC1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid
SMILESC=C(C)c1ccc(Oc2ccc3c(CC4CCCC4)nc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C25H25NO3/c1-16(2)18-7-9-20(10-8-18)29-21-11-12-22-19(14-21)15-24(25(27)28)26-23(22)13-17-5-3-4-6-17/h7-12,14-15,17H,1,3-6,13H2,2H3,(H,27,28)
InChIKeyWQNXACWVLRQPGT-UHFFFAOYSA-N
MW387.48 g/mol
LogP6.49
Rot. Bonds6

About 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid

1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid (PubChem CID 67581571) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid
PubChem CID67581571
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid
SMILESC=C(C)c1ccc(Oc2ccc3c(CC4CCCC4)nc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C25H25NO3/c1-16(2)18-7-9-20(10-8-18)29-21-11-12-22-19(14-21)15-24(25(27)28)26-23(22)13-17-5-3-4-6-17/h7-12,14-15,17H,1,3-6,13H2,2H3,(H,27,28)
InChIKeyWQNXACWVLRQPGT-UHFFFAOYSA-N
XLogP6.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid (CID 67581571) is 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid is C=C(C)c1ccc(Oc2ccc3c(CC4CCCC4)nc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid?
The InChIKey is WQNXACWVLRQPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-16(2)18-7-9-20(10-8-18)29-21-11-12-22-19(14-21)15-24(25(27)28)26-23(22)13-17-5-3-4-6-17/h7-12,14-15,17H,1,3-6,13H2,2H3,(H,27,28).
What are the key properties of 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid?
1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67581571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).