1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine

C17H20N4 — CID 175226518

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine
SMILESCC#CCNc1ccc2c(N3CC[C@@H](N)C3)nccc2c1
InChIInChI=1S/C17H20N4/c1-2-3-8-19-15-4-5-16-13(11-15)6-9-20-17(16)21-10-7-14(18)12-21/h4-6,9,11,14,19H,7-8,10,12,18H2,1H3/t14-/m1/s1
InChIKeyJCQXKDIKWDHEFS-CQSZACIVSA-N
MW280.38 g/mol
LogP2.21
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine

1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine (PubChem CID 175226518) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine
PubChem CID175226518
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine
SMILESCC#CCNc1ccc2c(N3CC[C@@H](N)C3)nccc2c1
InChIInChI=1S/C17H20N4/c1-2-3-8-19-15-4-5-16-13(11-15)6-9-20-17(16)21-10-7-14(18)12-21/h4-6,9,11,14,19H,7-8,10,12,18H2,1H3/t14-/m1/s1
InChIKeyJCQXKDIKWDHEFS-CQSZACIVSA-N
XLogP2.21
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine with MolForge

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Related Compounds

N-methyl-1-(3-methylpiperidin-1-yl)isoquinolin-6-amine
CID 82572761
N-cyclopropyl-1-piperidin-1-ylisoquinolin-6-amine
CID 82572751
(3R)-1-(6,7-dimethoxyisoquinolin-1-yl)piperidin-3-amine
CID 106541180
(3R)-1-furo[3,2-c]pyridin-4-ylpyrrolidin-3-amine
CID 129414537
1-(3-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 62253531
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
(3S)-1-(3-methylpyrazin-2-yl)pyrrolidin-3-amine;hydrochloride
CID 71639291
[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
CID 175225949
1-(4-amino-3-methylpiperidin-1-yl)isoquinolin-7-ol
CID 106540894
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl N-[(3R)-1-[6-[[(E)-but-2-enoyl]amino]isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
CID 163288765
1-(4-amino-3-ethylpiperidin-1-yl)isoquinolin-7-ol
CID 106540925

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine (CID 175226518) is 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine is CC#CCNc1ccc2c(N3CC[C@@H](N)C3)nccc2c1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine?
The InChIKey is JCQXKDIKWDHEFS-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4/c1-2-3-8-19-15-4-5-16-13(11-15)6-9-20-17(16)21-10-7-14(18)12-21/h4-6,9,11,14,19H,7-8,10,12,18H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine?
1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine has a molecular weight of 280.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-N-but-2-ynylisoquinolin-6-amine is sourced from PubChem (CID 175226518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).