3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C54H60N8O3S — CID 166555414

About 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 166555414) has the molecular formula C54H60N8O3S and a molecular weight of 901.19 g/mol. Its IUPAC name is 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 166555414
• Molecular Formula: C54H60N8O3S
• Molecular Weight: 901.19 g/mol
• Exact Mass: 900.45
• IUPAC Name: 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCn1c2ccc(CNC3CCN(Cc4ccc(-c5c6ncn(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)c(=O)c6nn5C)cc4)CC3)cc2c2ccc(-c3cc(C)cs3)cc21
• InChI: InChI=1S/C54H60N8O3S/c1-5-62-46-18-13-39(29-45(46)44-17-16-42(30-47(44)62)48-27-36(2)33-66-48)31-55-43-19-23-59(24-20-43)32-38-11-14-41(15-12-38)52-50-51(57-58(52)4)53(64)61(35-56-50)34-54(65)21-25-60(26-22-54)49(63)28-37(3)40-9-7-6-8-10-40/h6-18,27,29-30,33,35,37,43,55,65H,5,19-26,28,31-32,34H2,1-4H3/t37-/m1/s1
• InChIKey: VTRFKDLRHRSPMH-DIPNUNPCSA-N
• XLogP: 9.26
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.19
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 166555414) is 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is CCn1c2ccc(CNC3CCN(Cc4ccc(-c5c6ncn(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)c(=O)c6nn5C)cc4)CC3)cc2c2ccc(-c3cc(C)cs3)cc21.

What is the InChIKey of 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is VTRFKDLRHRSPMH-DIPNUNPCSA-N. The full InChI is InChI=1S/C54H60N8O3S/c1-5-62-46-18-13-39(29-45(46)44-17-16-42(30-47(44)62)48-27-36(2)33-66-48)31-55-43-19-23-59(24-20-43)32-38-11-14-41(15-12-38)52-50-51(57-58(52)4)53(64)61(35-56-50)34-54(65)21-25-60(26-22-54)49(63)28-37(3)40-9-7-6-8-10-40/h6-18,27,29-30,33,35,37,43,55,65H,5,19-26,28,31-32,34H2,1-4H3/t37-/m1/s1.

What are the key properties of 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?

3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 901.19 g/mol, XLogP of 9.26, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]piperidin-1-yl]methyl]phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 166555414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).