3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal

C57H73Br2N9O7 — CID 166556004

About 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal

3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal (PubChem CID 166556004) has the molecular formula C57H73Br2N9O7 and a molecular weight of 1156.07 g/mol. Its IUPAC name is 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal.

Molecular Properties

• Compound Name: 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal
• PubChem CID: 166556004
• Molecular Formula: C57H73Br2N9O7
• Molecular Weight: 1156.07 g/mol
• Exact Mass: 1153.40
• IUPAC Name: 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal
• SMILES: CC.CN1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCOCCOCCN5CCN(CC(O)Cn6c7ccc(Br)cc7c7cc(Br)ccc76)CC5)cc4)n(C)nc3c2=O)CC1.O=CCCc1ccccc1
• InChI: InChI=1S/C46H57Br2N9O6.C9H10O.C2H6/c1-52-14-12-46(61,13-15-52)30-56-31-50-42-43(45(56)60)51-53(2)44(42)33-5-3-32(4-6-33)27-49-41(59)11-21-62-23-24-63-22-20-54-16-18-55(19-17-54)28-36(58)29-57-39-9-7-34(47)25-37(39)38-26-35(48)8-10-40(38)57;10-8-4-7-9-5-2-1-3-6-9;1-2/h3-10,25-26,31,36,58,61H,11-24,27-30H2,1-2H3,(H,49,59);1-3,5-6,8H,4,7H2;1-2H3
• InChIKey: DTRHVOGKJXHBHN-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 172.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.07
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal?

The IUPAC name of 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal (CID 166556004) is 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal.

What is the SMILES notation for 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal?

The canonical SMILES for 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal is CC.CN1CCC(O)(Cn2cnc3c(-c4ccc(CNC(=O)CCOCCOCCN5CCN(CC(O)Cn6c7ccc(Br)cc7c7cc(Br)ccc76)CC5)cc4)n(C)nc3c2=O)CC1.O=CCCc1ccccc1.

What is the InChIKey of 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal?

The InChIKey is DTRHVOGKJXHBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57Br2N9O6.C9H10O.C2H6/c1-52-14-12-46(61,13-15-52)30-56-31-50-42-43(45(56)60)51-53(2)44(42)33-5-3-32(4-6-33)27-49-41(59)11-21-62-23-24-63-22-20-54-16-18-55(19-17-54)28-36(58)29-57-39-9-7-34(47)25-37(39)38-26-35(48)8-10-40(38)57;10-8-4-7-9-5-2-1-3-6-9;1-2/h3-10,25-26,31,36,58,61H,11-24,27-30H2,1-2H3,(H,49,59);1-3,5-6,8H,4,7H2;1-2H3.

What are the key properties of 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal?

3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal has a molecular weight of 1156.07 g/mol, XLogP of 7.45, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]ethoxy]ethoxy]-N-[[4-[6-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]propanamide;ethane;3-phenylpropanal is sourced from PubChem (CID 166556004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).