ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

C30H42N6 — CID 142575206

About ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 142575206) has the molecular formula C30H42N6 and a molecular weight of 486.71 g/mol. Its IUPAC name is ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
• PubChem CID: 142575206
• Molecular Formula: C30H42N6
• Molecular Weight: 486.71 g/mol
• Exact Mass: 486.35
• IUPAC Name: ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
• SMILES: C=CC1=CCC(C2CCN(C(C)C)CC2)=N1.CC.CNc1cc2cc(-c3cnn(C)c3)ccc2cn1
• InChI: InChI=1S/C14H14N4.C14H22N2.C2H6/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-4-13-5-6-14(15-13)12-7-9-16(10-8-12)11(2)3;1-2/h3-9H,1-2H3,(H,15,16);4-5,11-12H,1,6-10H2,2-3H3;1-2H3
• InChIKey: IJHYPIQQFHPBFZ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.71
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

The IUPAC name of ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (CID 142575206) is ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

What is the SMILES notation for ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

The canonical SMILES for ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is C=CC1=CCC(C2CCN(C(C)C)CC2)=N1.CC.CNc1cc2cc(-c3cnn(C)c3)ccc2cn1.

What is the InChIKey of ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

The InChIKey is IJHYPIQQFHPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4.C14H22N2.C2H6/c1-15-14-6-12-5-10(3-4-11(12)7-16-14)13-8-17-18(2)9-13;1-4-13-5-6-14(15-13)12-7-9-16(10-8-12)11(2)3;1-2/h3-9H,1-2H3,(H,15,16);4-5,11-12H,1,6-10H2,2-3H3;1-2H3.

What are the key properties of ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?

ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 486.71 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 142575206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).