(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol

C25H31N3O3 — CID 175656919

IUPAC(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol
SMILESCc1ccc(O[C@H]2CN(Cc3ccc(OCCn4ccnc4C)cc3)C[C@@H]2O)cc1C
InChIInChI=1S/C25H31N3O3/c1-18-4-7-23(14-19(18)2)31-25-17-27(16-24(25)29)15-21-5-8-22(9-6-21)30-13-12-28-11-10-26-20(28)3/h4-11,14,24-25,29H,12-13,15-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyJFIARVLPKQSSHS-DQEYMECFSA-N
MW421.54 g/mol
LogP3.51
Rot. Bonds8

About (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol

(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 175656919) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol
PubChem CID175656919
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol
SMILESCc1ccc(O[C@H]2CN(Cc3ccc(OCCn4ccnc4C)cc3)C[C@@H]2O)cc1C
InChIInChI=1S/C25H31N3O3/c1-18-4-7-23(14-19(18)2)31-25-17-27(16-24(25)29)15-21-5-8-22(9-6-21)30-13-12-28-11-10-26-20(28)3/h4-11,14,24-25,29H,12-13,15-17H2,1-3H3/t24-,25-/m0/s1
InChIKeyJFIARVLPKQSSHS-DQEYMECFSA-N
XLogP3.51
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol (CID 175656919) is (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol is Cc1ccc(O[C@H]2CN(Cc3ccc(OCCn4ccnc4C)cc3)C[C@@H]2O)cc1C.
What is the InChIKey of (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is JFIARVLPKQSSHS-DQEYMECFSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-4-7-23(14-19(18)2)31-25-17-27(16-24(25)29)15-21-5-8-22(9-6-21)30-13-12-28-11-10-26-20(28)3/h4-11,14,24-25,29H,12-13,15-17H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol?
(3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 421.54 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,4-dimethylphenoxy)-1-[[4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 175656919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).