3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane

C25H31ClN4O2 — CID 167680257

About 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane (PubChem CID 167680257) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
• PubChem CID: 167680257
• Molecular Formula: C25H31ClN4O2
• Molecular Weight: 455.00 g/mol
• Exact Mass: 454.21
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane
• SMILES: C.CN1CCC(COc2ncc(Cl)cc2C(=O)CCc2ccc3c(N)nccc3c2)CC1
• InChI: InChI=1S/C24H27ClN4O2.CH4/c1-29-10-7-17(8-11-29)15-31-24-21(13-19(25)14-28-24)22(30)5-3-16-2-4-20-18(12-16)6-9-27-23(20)26;/h2,4,6,9,12-14,17H,3,5,7-8,10-11,15H2,1H3,(H2,26,27);1H4
• InChIKey: VKWKMONUNQZDBS-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.00
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane (CID 167680257) is 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane is C.CN1CCC(COc2ncc(Cl)cc2C(=O)CCc2ccc3c(N)nccc3c2)CC1.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane?

The InChIKey is VKWKMONUNQZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2.CH4/c1-29-10-7-17(8-11-29)15-31-24-21(13-19(25)14-28-24)22(30)5-3-16-2-4-20-18(12-16)6-9-27-23(20)26;/h2,4,6,9,12-14,17H,3,5,7-8,10-11,15H2,1H3,(H2,26,27);1H4.

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane?

3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane has a molecular weight of 455.00 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[5-chloro-2-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]propan-1-one;methane is sourced from PubChem (CID 167680257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).