3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane

C26H35N5O2 — CID 167645623

About 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane

3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane (PubChem CID 167645623) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
• PubChem CID: 167645623
• Molecular Formula: C26H35N5O2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.28
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane
• SMILES: C.COc1ccc(C(=O)CCc2ccc3c(N)nccc3c2)c(NCC2CCN(C)CC2)n1
• InChI: InChI=1S/C25H31N5O2.CH4/c1-30-13-10-18(11-14-30)16-28-25-21(6-8-23(29-25)32-2)22(31)7-4-17-3-5-20-19(15-17)9-12-27-24(20)26;/h3,5-6,8-9,12,15,18H,4,7,10-11,13-14,16H2,1-2H3,(H2,26,27)(H,28,29);1H4
• InChIKey: PVFVTWXUAASOKK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane (CID 167645623) is 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane is C.COc1ccc(C(=O)CCc2ccc3c(N)nccc3c2)c(NCC2CCN(C)CC2)n1.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane?

The InChIKey is PVFVTWXUAASOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2.CH4/c1-30-13-10-18(11-14-30)16-28-25-21(6-8-23(29-25)32-2)22(31)7-4-17-3-5-20-19(15-17)9-12-27-24(20)26;/h3,5-6,8-9,12,15,18H,4,7,10-11,13-14,16H2,1-2H3,(H2,26,27)(H,28,29);1H4.

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane?

3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane has a molecular weight of 449.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[6-methoxy-2-[(1-methylpiperidin-4-yl)methylamino]-3-pyridinyl]propan-1-one;methane is sourced from PubChem (CID 167645623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).