(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol

C28H34N2O3 — CID 20692756

IUPAC(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
SMILESC[C@H](Oc1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1)[C@H](O)CCc1cccnc1
InChIInChI=1S/C28H34N2O3/c1-22(28(31)15-6-23-5-4-16-29-21-23)33-27-13-9-25(10-14-27)24-7-11-26(12-8-24)32-20-19-30-17-2-3-18-30/h4-5,7-14,16,21-22,28,31H,2-3,6,15,17-20H2,1H3/t22-,28+/m0/s1
InChIKeyAHXPVBVCQHQQHJ-RBISFHTESA-N
MW446.59 g/mol
LogP4.98
Rot. Bonds11

About (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol

(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol (PubChem CID 20692756) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
PubChem CID20692756
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
SMILESC[C@H](Oc1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1)[C@H](O)CCc1cccnc1
InChIInChI=1S/C28H34N2O3/c1-22(28(31)15-6-23-5-4-16-29-21-23)33-27-13-9-25(10-14-27)24-7-11-26(12-8-24)32-20-19-30-17-2-3-18-30/h4-5,7-14,16,21-22,28,31H,2-3,6,15,17-20H2,1H3/t22-,28+/m0/s1
InChIKeyAHXPVBVCQHQQHJ-RBISFHTESA-N
XLogP4.98
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol with MolForge

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Related Compounds

(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20692776
5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 59970474
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
CID 162542819
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
CID 59970472
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
CID 20692758
(3R,4S)-4-[4-(2-methoxy-2H-pyrimidin-1-yl)phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 141004420
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol?
The IUPAC name of (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol (CID 20692756) is (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol.
What is the SMILES notation for (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol?
The canonical SMILES for (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol is C[C@H](Oc1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1)[C@H](O)CCc1cccnc1.
What is the InChIKey of (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol?
The InChIKey is AHXPVBVCQHQQHJ-RBISFHTESA-N. The full InChI is InChI=1S/C28H34N2O3/c1-22(28(31)15-6-23-5-4-16-29-21-23)33-27-13-9-25(10-14-27)24-7-11-26(12-8-24)32-20-19-30-17-2-3-18-30/h4-5,7-14,16,21-22,28,31H,2-3,6,15,17-20H2,1H3/t22-,28+/m0/s1.
What are the key properties of (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol?
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol has a molecular weight of 446.59 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol is sourced from PubChem (CID 20692756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).