3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide

C51H55Br2N9O5 — CID 166555323

About 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide

3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide (PubChem CID 166555323) has the molecular formula C51H55Br2N9O5 and a molecular weight of 1033.87 g/mol. Its IUPAC name is 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide
• PubChem CID: 166555323
• Molecular Formula: C51H55Br2N9O5
• Molecular Weight: 1033.87 g/mol
• Exact Mass: 1031.27
• IUPAC Name: 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCN5CCN(CC(=O)Cn6c7ccc(Br)cc7c7cc(Br)ccc76)CC5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C51H55Br2N9O5/c1-34(36-6-4-3-5-7-36)26-46(65)60-20-17-51(67,18-21-60)32-61-33-55-47-48(50(61)66)56-57(2)49(47)37-10-8-35(9-11-37)29-54-45(64)16-19-58-22-24-59(25-23-58)30-40(63)31-62-43-14-12-38(52)27-41(43)42-28-39(53)13-15-44(42)62/h3-15,27-28,33-34,67H,16-26,29-32H2,1-2H3,(H,54,64)/t34-/m1/s1
• InChIKey: ZEMSANBUWZTBKM-UUWRZZSWSA-N
• XLogP: 6.87
• TPSA: 150.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.87
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide?

The IUPAC name of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide (CID 166555323) is 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide.

What is the SMILES notation for 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide?

The canonical SMILES for 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCN5CCN(CC(=O)Cn6c7ccc(Br)cc7c7cc(Br)ccc76)CC5)cc4)n(C)nc3c2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide?

The InChIKey is ZEMSANBUWZTBKM-UUWRZZSWSA-N. The full InChI is InChI=1S/C51H55Br2N9O5/c1-34(36-6-4-3-5-7-36)26-46(65)60-20-17-51(67,18-21-60)32-61-33-55-47-48(50(61)66)56-57(2)49(47)37-10-8-35(9-11-37)29-54-45(64)16-19-58-22-24-59(25-23-58)30-40(63)31-62-43-14-12-38(52)27-41(43)42-28-39(53)13-15-44(42)62/h3-15,27-28,33-34,67H,16-26,29-32H2,1-2H3,(H,54,64)/t34-/m1/s1.

What are the key properties of 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide?

3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide has a molecular weight of 1033.87 g/mol, XLogP of 6.87, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3,6-dibromocarbazol-9-yl)-2-oxopropyl]piperazin-1-yl]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 166555323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).