N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

C20H22N4 — CID 10245340

IUPACN-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESNc1cccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C20H22N4/c21-17-5-1-3-15(11-17)13-24-10-8-18(14-24)23-20-6-2-4-16-12-22-9-7-19(16)20/h1-7,9,11-12,18,23H,8,10,13-14,21H2/t18-/m0/s1
InChIKeyKDILGLNJDNVPLP-SFHVURJKSA-N
MW318.42 g/mol
LogP3.50
Rot. Bonds4

About N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine

N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (PubChem CID 10245340) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
PubChem CID10245340
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC NameN-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
SMILESNc1cccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C20H22N4/c21-17-5-1-3-15(11-17)13-24-10-8-18(14-24)23-20-6-2-4-16-12-22-9-7-19(16)20/h1-7,9,11-12,18,23H,8,10,13-14,21H2/t18-/m0/s1
InChIKeyKDILGLNJDNVPLP-SFHVURJKSA-N
XLogP3.50
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine (CID 10245340) is N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is Nc1cccc(CN2CC[C@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
The InChIKey is KDILGLNJDNVPLP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4/c21-17-5-1-3-15(11-17)13-24-10-8-18(14-24)23-20-6-2-4-16-12-22-9-7-19(16)20/h1-7,9,11-12,18,23H,8,10,13-14,21H2/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine?
N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine has a molecular weight of 318.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-aminophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 10245340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).