1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole

C32H34N6O — CID 59472503

IUPAC1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
SMILESCOc1cc(-c2cn(C3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)C3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C32H34N6O/c1-22-5-9-25(10-6-22)32(26-11-7-23(2)8-12-26)36-16-15-28(19-36)38-20-29(34-35-38)27-13-14-30(31(17-27)39-4)37-18-24(3)33-21-37/h5-14,17-18,20-21,28,32H,15-16,19H2,1-4H3
InChIKeyQBVXPHRDXQITRG-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.10
Rot. Bonds7

About 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole

1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole (PubChem CID 59472503) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole.

Molecular Properties

Compound Name1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
PubChem CID59472503
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
SMILESCOc1cc(-c2cn(C3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)C3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C32H34N6O/c1-22-5-9-25(10-6-22)32(26-11-7-23(2)8-12-26)36-16-15-28(19-36)38-20-29(34-35-38)27-13-14-30(31(17-27)39-4)37-18-24(3)33-21-37/h5-14,17-18,20-21,28,32H,15-16,19H2,1-4H3
InChIKeyQBVXPHRDXQITRG-UHFFFAOYSA-N
XLogP6.10
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
The IUPAC name of 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole (CID 59472503) is 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole.
What is the SMILES notation for 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
The canonical SMILES for 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole is COc1cc(-c2cn(C3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)C3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
The InChIKey is QBVXPHRDXQITRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O/c1-22-5-9-25(10-6-22)32(26-11-7-23(2)8-12-26)36-16-15-28(19-36)38-20-29(34-35-38)27-13-14-30(31(17-27)39-4)37-18-24(3)33-21-37/h5-14,17-18,20-21,28,32H,15-16,19H2,1-4H3.
What are the key properties of 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole has a molecular weight of 518.67 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole is sourced from PubChem (CID 59472503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).