methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate

C62H71N9O6 — CID 91171526

About methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate

methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate (PubChem CID 91171526) has the molecular formula C62H71N9O6 and a molecular weight of 1038.31 g/mol. Its IUPAC name is methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate
• PubChem CID: 91171526
• Molecular Formula: C62H71N9O6
• Molecular Weight: 1038.31 g/mol
• Exact Mass: 1037.55
• IUPAC Name: methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate
• SMILES: COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(OC(=O)CC(CCC4CCN(C(=O)c5cccc(NC6=NCCCC6)c5)CC4)c4cnc5ccccc5c4)CN3)c2)CC1)c1cnc2ccccc2c1
• InChI: InChI=1S/C62H71N9O6/c1-76-58(72)36-44(50-32-46-10-2-4-16-55(46)64-38-50)21-19-42-23-30-71(31-24-42)61(75)49-13-9-15-53(35-49)69-62-66-40-54(41-67-62)77-59(73)37-45(51-33-47-11-3-5-17-56(47)65-39-51)22-20-43-25-28-70(29-26-43)60(74)48-12-8-14-52(34-48)68-57-18-6-7-27-63-57/h2-5,8-17,32-35,38-39,42-45,54H,6-7,18-31,36-37,40-41H2,1H3,(H,63,68)(H2,66,67,69)
• InChIKey: NLRZNOPTFKTIMK-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 179.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.31
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate?

The IUPAC name of methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate (CID 91171526) is methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate.

What is the SMILES notation for methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate?

The canonical SMILES for methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate is COC(=O)CC(CCC1CCN(C(=O)c2cccc(NC3=NCC(OC(=O)CC(CCC4CCN(C(=O)c5cccc(NC6=NCCCC6)c5)CC4)c4cnc5ccccc5c4)CN3)c2)CC1)c1cnc2ccccc2c1.

What is the InChIKey of methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate?

The InChIKey is NLRZNOPTFKTIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71N9O6/c1-76-58(72)36-44(50-32-46-10-2-4-16-55(46)64-38-50)21-19-42-23-30-71(31-24-42)61(75)49-13-9-15-53(35-49)69-62-66-40-54(41-67-62)77-59(73)37-45(51-33-47-11-3-5-17-56(47)65-39-51)22-20-43-25-28-70(29-26-43)60(74)48-12-8-14-52(34-48)68-57-18-6-7-27-63-57/h2-5,8-17,32-35,38-39,42-45,54H,6-7,18-31,36-37,40-41H2,1H3,(H,63,68)(H2,66,67,69).

What are the key properties of methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate?

methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate has a molecular weight of 1038.31 g/mol, XLogP of 10.55, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-quinolin-3-yl-5-[1-[3-[[5-[3-quinolin-3-yl-5-[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)benzoyl]piperidin-4-yl]pentanoyl]oxy-1,4,5,6-tetrahydropyrimidin-2-yl]amino]benzoyl]piperidin-4-yl]pentanoate is sourced from PubChem (CID 91171526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).