[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone

C28H30N2O3 — CID 166004442

IUPAC[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
SMILESCOCc1cccc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1
InChIInChI=1S/C28H30N2O3/c1-33-18-23-5-4-8-27(29-23)28(32)30-14-13-21(16-30)24-12-11-20(15-22(24)17-31)26-7-3-2-6-25(26)19-9-10-19/h2-8,11-12,15,19,21,31H,9-10,13-14,16-18H2,1H3
InChIKeyKUKVYZDHECQCCS-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.89
Rot. Bonds7

About [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone

[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone (PubChem CID 166004442) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
PubChem CID166004442
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
SMILESCOCc1cccc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1
InChIInChI=1S/C28H30N2O3/c1-33-18-23-5-4-8-27(29-23)28(32)30-14-13-21(16-30)24-12-11-20(15-22(24)17-31)26-7-3-2-6-25(26)19-9-10-19/h2-8,11-12,15,19,21,31H,9-10,13-14,16-18H2,1H3
InChIKeyKUKVYZDHECQCCS-UHFFFAOYSA-N
XLogP4.89
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.89
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]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone (CID 166004442) is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone is COCc1cccc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1.
What is the InChIKey of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
The InChIKey is KUKVYZDHECQCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-33-18-23-5-4-8-27(29-23)28(32)30-14-13-21(16-30)24-12-11-20(15-22(24)17-31)26-7-3-2-6-25(26)19-9-10-19/h2-8,11-12,15,19,21,31H,9-10,13-14,16-18H2,1H3.
What are the key properties of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone?
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone has a molecular weight of 442.56 g/mol, XLogP of 4.89, 7 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]-[6-(methoxymethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 166004442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).