1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine

C19H19N3 — CID 139559682

IUPAC1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine
SMILESNc1cnc(N2CC[C@@H](c3ccccc3)C2)c2ccccc12
InChIInChI=1S/C19H19N3/c20-18-12-21-19(17-9-5-4-8-16(17)18)22-11-10-15(13-22)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13,20H2/t15-/m1/s1
InChIKeyYKUPXZJZAITVCF-OAHLLOKOSA-N
MW289.38 g/mol
LogP3.81
Rot. Bonds2

About 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine

1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine (PubChem CID 139559682) has the molecular formula C19H19N3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine.

Molecular Properties

Compound Name1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine
PubChem CID139559682
Molecular FormulaC19H19N3
Molecular Weight289.38 g/mol
Exact Mass289.16
IUPAC Name1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine
SMILESNc1cnc(N2CC[C@@H](c3ccccc3)C2)c2ccccc12
InChIInChI=1S/C19H19N3/c20-18-12-21-19(17-9-5-4-8-16(17)18)22-11-10-15(13-22)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13,20H2/t15-/m1/s1
InChIKeyYKUPXZJZAITVCF-OAHLLOKOSA-N
XLogP3.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine?
The IUPAC name of 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine (CID 139559682) is 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine.
What is the SMILES notation for 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine?
The canonical SMILES for 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine is Nc1cnc(N2CC[C@@H](c3ccccc3)C2)c2ccccc12.
What is the InChIKey of 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine?
The InChIKey is YKUPXZJZAITVCF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N3/c20-18-12-21-19(17-9-5-4-8-16(17)18)22-11-10-15(13-22)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13,20H2/t15-/m1/s1.
What are the key properties of 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine?
1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine has a molecular weight of 289.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenylpyrrolidin-1-yl]isoquinolin-4-amine is sourced from PubChem (CID 139559682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).