3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one

C27H29N5OS — CID 167591627

About 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one (PubChem CID 167591627) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
• PubChem CID: 167591627
• Molecular Formula: C27H29N5OS
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.21
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one
• SMILES: Cc1cc(C(=O)CCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C27H29N5OS/c1-19-16-25(24(33)5-3-20-2-4-23-21(17-20)6-11-30-27(23)28)34-26(19)18-31-12-14-32(15-13-31)22-7-9-29-10-8-22/h2,4,6-11,16-17H,3,5,12-15,18H2,1H3,(H2,28,30)
• InChIKey: INAMKDXNTLARLT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one (CID 167591627) is 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one is Cc1cc(C(=O)CCc2ccc3c(N)nccc3c2)sc1CN1CCN(c2ccncc2)CC1.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?

The InChIKey is INAMKDXNTLARLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-19-16-25(24(33)5-3-20-2-4-23-21(17-20)6-11-30-27(23)28)34-26(19)18-31-12-14-32(15-13-31)22-7-9-29-10-8-22/h2,4,6-11,16-17H,3,5,12-15,18H2,1H3,(H2,28,30).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one?

3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one has a molecular weight of 471.63 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-methyl-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 167591627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).