[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone

C120H120N6O12 — CID 135015217

About [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone

[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone (PubChem CID 135015217) has the molecular formula C120H120N6O12 and a molecular weight of 1838.31 g/mol. Its IUPAC name is [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
• PubChem CID: 135015217
• Molecular Formula: C120H120N6O12
• Molecular Weight: 1838.31 g/mol
• Exact Mass: 1836.90
• IUPAC Name: [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone
• SMILES: CN1C[C@@H](C(=O)c2ccc(OCc3c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c3COc3ccc(C(=O)[C@@H]4CN(C)C[C@H]4c4ccccc4)cc3)cc2)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C120H120N6O12/c1-121-61-97(79-25-13-7-14-26-79)103(67-121)115(127)85-37-49-91(50-38-85)133-73-109-110(74-134-92-51-39-86(40-52-92)116(128)104-68-122(2)62-98(104)80-27-15-8-16-28-80)112(76-136-94-55-43-88(44-56-94)118(130)106-70-124(4)64-100(106)82-31-19-10-20-32-82)114(78-138-96-59-47-90(48-60-96)120(132)108-72-126(6)66-102(108)84-35-23-12-24-36-84)113(77-137-95-57-45-89(46-58-95)119(131)107-71-125(5)65-101(107)83-33-21-11-22-34-83)111(109)75-135-93-53-41-87(42-54-93)117(129)105-69-123(3)63-99(105)81-29-17-9-18-30-81/h7-60,97-108H,61-78H2,1-6H3/t97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+/m0/s1
• InChIKey: VYETWDQNWTVJSD-KSQQJCEOSA-N
• XLogP: 20.33
• TPSA: 177.24 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.31
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?

The IUPAC name of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone (CID 135015217) is [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone.

What is the SMILES notation for [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?

The canonical SMILES for [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone is CN1C[C@@H](C(=O)c2ccc(OCc3c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c(COc4ccc(C(=O)[C@@H]5CN(C)C[C@H]5c5ccccc5)cc4)c3COc3ccc(C(=O)[C@@H]4CN(C)C[C@H]4c4ccccc4)cc3)cc2)[C@H](c2ccccc2)C1.

What is the InChIKey of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?

The InChIKey is VYETWDQNWTVJSD-KSQQJCEOSA-N. The full InChI is InChI=1S/C120H120N6O12/c1-121-61-97(79-25-13-7-14-26-79)103(67-121)115(127)85-37-49-91(50-38-85)133-73-109-110(74-134-92-51-39-86(40-52-92)116(128)104-68-122(2)62-98(104)80-27-15-8-16-28-80)112(76-136-94-55-43-88(44-56-94)118(130)106-70-124(4)64-100(106)82-31-19-10-20-32-82)114(78-138-96-59-47-90(48-60-96)120(132)108-72-126(6)66-102(108)84-35-23-12-24-36-84)113(77-137-95-57-45-89(46-58-95)119(131)107-71-125(5)65-101(107)83-33-21-11-22-34-83)111(109)75-135-93-53-41-87(42-54-93)117(129)105-69-123(3)63-99(105)81-29-17-9-18-30-81/h7-60,97-108H,61-78H2,1-6H3/t97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+/m0/s1.

What are the key properties of [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone?

[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone has a molecular weight of 1838.31 g/mol, XLogP of 20.33, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-[4-[[2,3,4,5,6-pentakis[[4-[(3S,4R)-1-methyl-4-phenylpyrrolidine-3-carbonyl]phenoxy]methyl]phenyl]methoxy]phenyl]methanone is sourced from PubChem (CID 135015217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).