2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one

C62H76N12O3S — CID 143870524

About 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one (PubChem CID 143870524) has the molecular formula C62H76N12O3S and a molecular weight of 1069.44 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one
• PubChem CID: 143870524
• Molecular Formula: C62H76N12O3S
• Molecular Weight: 1069.44 g/mol
• Exact Mass: 1068.59
• IUPAC Name: 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2cccc(C4Cc5cccnc5C(N(CCCN5CCN(S(C)(=O)=O)CC5)Cc5nccc6c5[nH]c5ccccc56)C4)c23)C2CCCc3cccnc32)CC1
• InChI: InChI=1S/C62H76N12O3S/c1-62(2,3)61(75)71-35-31-69(32-36-71)27-11-29-72(54-20-7-13-43-14-9-23-65-57(43)54)41-53-60-49(22-26-64-53)56-46(17-8-19-51(56)68-60)45-39-44-15-10-24-66-58(44)55(40-45)73(30-12-28-70-33-37-74(38-34-70)78(4,76)77)42-52-59-48(21-25-63-52)47-16-5-6-18-50(47)67-59/h5-6,8-10,14-19,21-26,45,54-55,67-68H,7,11-13,20,27-42H2,1-4H3
• InChIKey: CBADZNOIIAMPBM-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 153.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.44
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one (CID 143870524) is 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(CCCN(Cc2nccc3c2[nH]c2cccc(C4Cc5cccnc5C(N(CCCN5CCN(S(C)(=O)=O)CC5)Cc5nccc6c5[nH]c5ccccc56)C4)c23)C2CCCc3cccnc32)CC1.

What is the InChIKey of 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?

The InChIKey is CBADZNOIIAMPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76N12O3S/c1-62(2,3)61(75)71-35-31-69(32-36-71)27-11-29-72(54-20-7-13-43-14-9-23-65-57(43)54)41-53-60-49(22-26-64-53)56-46(17-8-19-51(56)68-60)45-39-44-15-10-24-66-58(44)55(40-45)73(30-12-28-70-33-37-74(38-34-70)78(4,76)77)42-52-59-48(21-25-63-52)47-16-5-6-18-50(47)67-59/h5-6,8-10,14-19,21-26,45,54-55,67-68H,7,11-13,20,27-42H2,1-4H3.

What are the key properties of 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one?

2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one has a molecular weight of 1069.44 g/mol, XLogP of 9.24, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[4-[3-[[5-[8-[3-(4-methylsulfonylpiperazin-1-yl)propyl-(9H-pyrido[3,4-b]indol-1-ylmethyl)amino]-5,6,7,8-tetrahydroquinolin-6-yl]-9H-pyrido[3,4-b]indol-1-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143870524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).