4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one

C59H77FN10O6 — CID 176580684

About 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one

4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 176580684) has the molecular formula C59H77FN10O6 and a molecular weight of 1041.33 g/mol. Its IUPAC name is 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 176580684
• Molecular Formula: C59H77FN10O6
• Molecular Weight: 1041.33 g/mol
• Exact Mass: 1040.60
• IUPAC Name: 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: O=C(CC1CCCCC1)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.O=C1NCCc2ccc(C3CCCN(C(=O)CNC4CC4)C3)cc21
• InChI: InChI=1S/C40H52FN7O4.C19H25N3O2/c41-35-11-10-31(25-36-32-8-4-5-9-33(32)39(51)43-42-36)24-34(35)40(52)48-22-20-47(21-23-48)38(50)28-44-14-12-30(13-15-44)27-45-16-18-46(19-17-45)37(49)26-29-6-2-1-3-7-29;23-18(11-21-16-5-6-16)22-9-1-2-15(12-22)14-4-3-13-7-8-20-19(24)17(13)10-14/h4-5,8-11,24,29-30H,1-3,6-7,12-23,25-28H2,(H,43,51);3-4,10,15-16,21H,1-2,5-9,11-12H2,(H,20,24)
• InChIKey: HNKDAKOIGLQBOS-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 174.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.33
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 176580684) is 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one is O=C(CC1CCCCC1)N1CCN(CC2CCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)CC2)CC1.O=C1NCCc2ccc(C3CCCN(C(=O)CNC4CC4)C3)cc21.

What is the InChIKey of 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is HNKDAKOIGLQBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52FN7O4.C19H25N3O2/c41-35-11-10-31(25-36-32-8-4-5-9-33(32)39(51)43-42-36)24-34(35)40(52)48-22-20-47(21-23-48)38(50)28-44-14-12-30(13-15-44)27-45-16-18-46(19-17-45)37(49)26-29-6-2-1-3-7-29;23-18(11-21-16-5-6-16)22-9-1-2-15(12-22)14-4-3-13-7-8-20-19(24)17(13)10-14/h4-5,8-11,24,29-30H,1-3,6-7,12-23,25-28H2,(H,43,51);3-4,10,15-16,21H,1-2,5-9,11-12H2,(H,20,24).

What are the key properties of 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one?

4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 1041.33 g/mol, XLogP of 5.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[4-[2-[4-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;7-[1-[2-(cyclopropylamino)acetyl]piperidin-3-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 176580684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).