1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid

C16H19N3O2 — CID 62641881

IUPAC1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(NCCN2CCCC2)n1
InChIInChI=1S/C16H19N3O2/c20-16(21)14-11-12-5-1-2-6-13(12)15(18-14)17-7-10-19-8-3-4-9-19/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)(H,20,21)
InChIKeyRXRJZFUXGHHCRU-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.44
Rot. Bonds5

About 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid

1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid (PubChem CID 62641881) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
PubChem CID62641881
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(NCCN2CCCC2)n1
InChIInChI=1S/C16H19N3O2/c20-16(21)14-11-12-5-1-2-6-13(12)15(18-14)17-7-10-19-8-3-4-9-19/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)(H,20,21)
InChIKeyRXRJZFUXGHHCRU-UHFFFAOYSA-N
XLogP2.44
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-amino-2-oxoethoxy)ethylamino]isoquinoline-3-carboxylic acid
CID 106237939
2-N,4-N-bis(2-piperidin-1-ylethyl)quinazoline-2,4-diamine
CID 66904247
2-phenyl-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
CID 66901625
1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
CID 43343329
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
CID 62642560
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
CID 114942702
1-[(2-methyl-3-methylsulfanylpropyl)amino]isoquinoline-3-carboxylic acid
CID 63960263
N-(2-piperidin-1-ylethyl)acridin-9-amine
CID 4976664
1-(propylamino)isoquinoline-3-carboxamide
CID 62167037
1-N,4-N-bis[2-(aziridin-1-yl)ethyl]benzo[g]phthalazine-1,4-diamine
CID 19811426
4-methyl-N-(2-pyrrolidin-1-ylethyl)phthalazin-1-amine
CID 60659900
N-[3-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-yl]benzamide
CID 121463126

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid (CID 62641881) is 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(NCCN2CCCC2)n1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid?
The InChIKey is RXRJZFUXGHHCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-16(21)14-11-12-5-1-2-6-13(12)15(18-14)17-7-10-19-8-3-4-9-19/h1-2,5-6,11H,3-4,7-10H2,(H,17,18)(H,20,21).
What are the key properties of 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid?
1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethylamino)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 62641881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).