1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid

C14H14N2O2 — CID 82571132

IUPAC1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccnc(N3CCCC3)c2c1
InChIInChI=1S/C14H14N2O2/c17-14(18)11-4-3-10-5-6-15-13(12(10)9-11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,18)
InChIKeyIYNRQWJKPTWYIG-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.53
Rot. Bonds2

About 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid

1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid (PubChem CID 82571132) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
PubChem CID82571132
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2ccnc(N3CCCC3)c2c1
InChIInChI=1S/C14H14N2O2/c17-14(18)11-4-3-10-5-6-15-13(12(10)9-11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,18)
InChIKeyIYNRQWJKPTWYIG-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]-piperidin-1-ylmethanone
CID 53010054
azepan-1-yl-[1-[4-(4-methoxyphenyl)piperazin-1-yl]isoquinolin-7-yl]methanone
CID 53102246
1-(1,3-dihydroisoindol-2-yl)isoquinoline-7-carboxamide
CID 175936759
(4-methylpiperidin-1-yl)-[1-(4-phenylpiperazin-1-yl)isoquinolin-7-yl]methanone
CID 53035343
1-piperidin-1-yl-N-propan-2-ylisoquinolin-7-amine
CID 82572785
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
N-benzyl-1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-7-carboxamide
CID 53102372
1-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylbutyl)isoquinoline-7-carboxamide
CID 53102325
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
CID 106541481
1-(1,4-diazepan-1-yl)-7-methylisoquinoline
CID 82570872
4-(3-pyrrolidin-1-ylpyrazin-2-yl)oxybenzoic acid
CID 45031060
[1-[4-(4-chlorophenyl)piperazin-1-yl]isoquinolin-7-yl]-(4-propylpiperazin-1-yl)methanone
CID 53102305

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid?
The IUPAC name of 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid (CID 82571132) is 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid is O=C(O)c1ccc2ccnc(N3CCCC3)c2c1.
What is the InChIKey of 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid?
The InChIKey is IYNRQWJKPTWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)11-4-3-10-5-6-15-13(12(10)9-11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,18).
What are the key properties of 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid?
1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylisoquinoline-7-carboxylic acid is sourced from PubChem (CID 82571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).