[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone

C25H25ClN2O4 — CID 156814972

IUPAC[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)cc1
InChIInChI=1S/C25H25ClN2O4/c1-31-16-17-4-6-18(7-5-17)24(30)19-8-9-23(20(13-19)15-29)28-12-10-21(14-28)32-25-22(26)3-2-11-27-25/h2-9,11,13,21,29H,10,12,14-16H2,1H3/t21-/m0/s1
InChIKeyYYUSYLDYKWCBGY-NRFANRHFSA-N
MW452.94 g/mol
LogP4.26
Rot. Bonds8

About [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone

[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone (PubChem CID 156814972) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone
PubChem CID156814972
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone
SMILESCOCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)cc1
InChIInChI=1S/C25H25ClN2O4/c1-31-16-17-4-6-18(7-5-17)24(30)19-8-9-23(20(13-19)15-29)28-12-10-21(14-28)32-25-22(26)3-2-11-27-25/h2-9,11,13,21,29H,10,12,14-16H2,1H3/t21-/m0/s1
InChIKeyYYUSYLDYKWCBGY-NRFANRHFSA-N
XLogP4.26
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone?
The IUPAC name of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone (CID 156814972) is [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone is COCc1ccc(C(=O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)cc1.
What is the InChIKey of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone?
The InChIKey is YYUSYLDYKWCBGY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-31-16-17-4-6-18(7-5-17)24(30)19-8-9-23(20(13-19)15-29)28-12-10-21(14-28)32-25-22(26)3-2-11-27-25/h2-9,11,13,21,29H,10,12,14-16H2,1H3/t21-/m0/s1.
What are the key properties of [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone?
[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone has a molecular weight of 452.94 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 156814972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).