[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone

C28H30N2O3 — CID 166004302

IUPAC[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
SMILESCc1cc(-c2ccccc2C2CC2)cc(CO)c1C1CCN(C(=O)c2ccc(O)c(C)n2)C1
InChIInChI=1S/C28H30N2O3/c1-17-13-21(24-6-4-3-5-23(24)19-7-8-19)14-22(16-31)27(17)20-11-12-30(15-20)28(33)25-9-10-26(32)18(2)29-25/h3-6,9-10,13-14,19-20,31-32H,7-8,11-12,15-16H2,1-2H3
InChIKeyKDNWPTMKJZXYIW-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.07
Rot. Bonds5

About [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone

[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone (PubChem CID 166004302) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
PubChem CID166004302
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
SMILESCc1cc(-c2ccccc2C2CC2)cc(CO)c1C1CCN(C(=O)c2ccc(O)c(C)n2)C1
InChIInChI=1S/C28H30N2O3/c1-17-13-21(24-6-4-3-5-23(24)19-7-8-19)14-22(16-31)27(17)20-11-12-30(15-20)28(33)25-9-10-26(32)18(2)29-25/h3-6,9-10,13-14,19-20,31-32H,7-8,11-12,15-16H2,1-2H3
InChIKeyKDNWPTMKJZXYIW-UHFFFAOYSA-N
XLogP5.07
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[3-amino-4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
CID 166004466
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 166004552
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 166004214
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 156814637
[3-[6-(2-cyclopropylphenyl)-4-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 166004515
[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;ethane;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 167649744
(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
CID 167549008
[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 166004229
6-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylpyridine-3-carboxylic acid
CID 112627134
[3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 127247164
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
4-[2-[4-[2-(hydroxymethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-3-methylbenzoic acid
CID 166275386

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
The IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone (CID 166004302) is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
The canonical SMILES for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone is Cc1cc(-c2ccccc2C2CC2)cc(CO)c1C1CCN(C(=O)c2ccc(O)c(C)n2)C1.
What is the InChIKey of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
The InChIKey is KDNWPTMKJZXYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-17-13-21(24-6-4-3-5-23(24)19-7-8-19)14-22(16-31)27(17)20-11-12-30(15-20)28(33)25-9-10-26(32)18(2)29-25/h3-6,9-10,13-14,19-20,31-32H,7-8,11-12,15-16H2,1-2H3.
What are the key properties of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone?
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 166004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).