(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine

C40H33NO — CID 100939657

IUPAC(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine
SMILESCOc1ccc(CN2[C@@H](C#Cc3ccc(-c4ccccc4)cc3)CC[C@@H]2C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C40H33NO/c1-42-40-28-18-33(19-29-40)30-41-38(24-16-31-12-20-36(21-13-31)34-8-4-2-5-9-34)26-27-39(41)25-17-32-14-22-37(23-15-32)35-10-6-3-7-11-35/h2-15,18-23,28-29,38-39H,26-27,30H2,1H3/t38-,39-/m0/s1
InChIKeyZMPVEZIXASUDLH-YDAXCOIMSA-N
MW543.71 g/mol
LogP8.47
Rot. Bonds5

About (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine

(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine (PubChem CID 100939657) has the molecular formula C40H33NO and a molecular weight of 543.71 g/mol. Its IUPAC name is (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine
PubChem CID100939657
Molecular FormulaC40H33NO
Molecular Weight543.71 g/mol
Exact Mass543.26
IUPAC Name(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine
SMILESCOc1ccc(CN2[C@@H](C#Cc3ccc(-c4ccccc4)cc3)CC[C@@H]2C#Cc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C40H33NO/c1-42-40-28-18-33(19-29-40)30-41-38(24-16-31-12-20-36(21-13-31)34-8-4-2-5-9-34)26-27-39(41)25-17-32-14-22-37(23-15-32)35-10-6-3-7-11-35/h2-15,18-23,28-29,38-39H,26-27,30H2,1H3/t38-,39-/m0/s1
InChIKeyZMPVEZIXASUDLH-YDAXCOIMSA-N
XLogP8.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-[1-[2-(4-phenylphenyl)ethynyl]cyclopropyl]methanimine
CID 135073672
1-[(4-methylphenyl)methyl]-2-(2-phenylethynyl)pyrrolidine
CID 46177168
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 142698472
(4-methoxyphenyl)methyl-[(4-phenylphenyl)methyl]azanium
CID 8636190
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-2H-pyridine
CID 102519654
12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 156565462
(2R)-1-benzyl-2-(2-phenylethynyl)piperidine
CID 177422623
1-[4-(4-methoxyphenyl)phenyl]-3,5-diphenylbenzene
CID 176774050
1-methoxy-4-phenylbenzene cyanide
CID 159561637
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine?
The IUPAC name of (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine (CID 100939657) is (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine.
What is the SMILES notation for (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine?
The canonical SMILES for (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine is COc1ccc(CN2[C@@H](C#Cc3ccc(-c4ccccc4)cc3)CC[C@@H]2C#Cc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine?
The InChIKey is ZMPVEZIXASUDLH-YDAXCOIMSA-N. The full InChI is InChI=1S/C40H33NO/c1-42-40-28-18-33(19-29-40)30-41-38(24-16-31-12-20-36(21-13-31)34-8-4-2-5-9-34)26-27-39(41)25-17-32-14-22-37(23-15-32)35-10-6-3-7-11-35/h2-15,18-23,28-29,38-39H,26-27,30H2,1H3/t38-,39-/m0/s1.
What are the key properties of (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine?
(2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine has a molecular weight of 543.71 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-[(4-methoxyphenyl)methyl]-2,5-bis[2-(4-phenylphenyl)ethynyl]pyrrolidine is sourced from PubChem (CID 100939657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).