2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

C32H38FN5O2 — CID 170604019

About 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one

2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (PubChem CID 170604019) has the molecular formula C32H38FN5O2 and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

Molecular Properties

• Compound Name: 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• PubChem CID: 170604019
• Molecular Formula: C32H38FN5O2
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.30
• IUPAC Name: 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one
• SMILES: COC1CCN(c2ccc3cc(-c4nc5cc6c(cc5n4C)CCN(CCCF)C6=O)n(CC4CC4)c3c2)CC1
• InChI: InChI=1S/C32H38FN5O2/c1-35-29-16-22-8-13-37(12-3-11-33)32(39)26(22)19-27(29)34-31(35)30-17-23-6-7-24(36-14-9-25(40-2)10-15-36)18-28(23)38(30)20-21-4-5-21/h6-7,16-19,21,25H,3-5,8-15,20H2,1-2H3
• InChIKey: OUWKOSPGDDIPPM-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 55.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The IUPAC name of 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one (CID 170604019) is 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one.

What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is COC1CCN(c2ccc3cc(-c4nc5cc6c(cc5n4C)CCN(CCCF)C6=O)n(CC4CC4)c3c2)CC1.

What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

The InChIKey is OUWKOSPGDDIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O2/c1-35-29-16-22-8-13-37(12-3-11-33)32(39)26(22)19-27(29)34-31(35)30-17-23-6-7-24(36-14-9-25(40-2)10-15-36)18-28(23)38(30)20-21-4-5-21/h6-7,16-19,21,25H,3-5,8-15,20H2,1-2H3.

What are the key properties of 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one?

2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one has a molecular weight of 543.69 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-6-(3-fluoropropyl)-1-methyl-7,8-dihydroimidazo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 170604019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).