[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone

C25H27N3O2 — CID 166004214

IUPAC[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)c1
InChIInChI=1S/C25H27N3O2/c1-27-14-24(26-16-27)25(30)28-11-10-19(13-28)21-9-8-18(12-20(21)15-29)23-5-3-2-4-22(23)17-6-7-17/h2-5,8-9,12,14,16-17,19,29H,6-7,10-11,13,15H2,1H3
InChIKeyQWHIHULQNWUANV-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.09
Rot. Bonds5

About [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone

[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 166004214) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID166004214
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)c1
InChIInChI=1S/C25H27N3O2/c1-27-14-24(26-16-27)25(30)28-11-10-19(13-28)21-9-8-18(12-20(21)15-29)23-5-3-2-4-22(23)17-6-7-17/h2-5,8-9,12,14,16-17,19,29H,6-7,10-11,13,15H2,1H3
InChIKeyQWHIHULQNWUANV-UHFFFAOYSA-N
XLogP4.09
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone (CID 166004214) is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)c1.
What is the InChIKey of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is QWHIHULQNWUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-27-14-24(26-16-27)25(30)28-11-10-19(13-28)21-9-8-18(12-20(21)15-29)23-5-3-2-4-22(23)17-6-7-17/h2-5,8-9,12,14,16-17,19,29H,6-7,10-11,13,15H2,1H3.
What are the key properties of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone?
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 166004214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).