1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine

C30H38N8 — CID 145392558

About 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine

1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 145392558) has the molecular formula C30H38N8 and a molecular weight of 510.69 g/mol. Its IUPAC name is 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
• PubChem CID: 145392558
• Molecular Formula: C30H38N8
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.32
• IUPAC Name: 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
• SMILES: C=Cc1ccnc(N2CC(N)C2)c1.CNc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1
• InChI: InChI=1S/C20H25N5.C10H13N3/c1-21-20-11-17-10-15(6-7-16(17)12-22-20)18-13-23-24(2)19(18)14-25-8-4-3-5-9-25;1-2-8-3-4-12-10(5-8)13-6-9(11)7-13/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,21,22);2-5,9H,1,6-7,11H2
• InChIKey: KHBLVJJTENENLD-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 88.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

The IUPAC name of 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine (CID 145392558) is 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine.

What is the SMILES notation for 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

The canonical SMILES for 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine is C=Cc1ccnc(N2CC(N)C2)c1.CNc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1.

What is the InChIKey of 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

The InChIKey is KHBLVJJTENENLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5.C10H13N3/c1-21-20-11-17-10-15(6-7-16(17)12-22-20)18-13-23-24(2)19(18)14-25-8-4-3-5-9-25;1-2-8-3-4-12-10(5-8)13-6-9(11)7-13/h6-7,10-13H,3-5,8-9,14H2,1-2H3,(H,21,22);2-5,9H,1,6-7,11H2.

What are the key properties of 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 510.69 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethenyl-2-pyridinyl)azetidin-3-amine;N-methyl-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 145392558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).