1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid

C16H19NO3 — CID 18457640

IUPAC1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(O)cc2C(CC2CCCC2)=N1
InChIInChI=1S/C16H19NO3/c18-12-6-5-11-8-15(16(19)20)17-14(13(11)9-12)7-10-3-1-2-4-10/h5-6,9-10,15,18H,1-4,7-8H2,(H,19,20)
InChIKeyKNXISFJWJCQRAS-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.77
Rot. Bonds3

About 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid

1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 18457640) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID18457640
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccc(O)cc2C(CC2CCCC2)=N1
InChIInChI=1S/C16H19NO3/c18-12-6-5-11-8-15(16(19)20)17-14(13(11)9-12)7-10-3-1-2-4-10/h5-6,9-10,15,18H,1-4,7-8H2,(H,19,20)
InChIKeyKNXISFJWJCQRAS-UHFFFAOYSA-N
XLogP2.77
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid (CID 18457640) is 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccc(O)cc2C(CC2CCCC2)=N1.
What is the InChIKey of 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is KNXISFJWJCQRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-12-6-5-11-8-15(16(19)20)17-14(13(11)9-12)7-10-3-1-2-4-10/h5-6,9-10,15,18H,1-4,7-8H2,(H,19,20).
What are the key properties of 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid?
1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-7-hydroxy-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 18457640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).