(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol

C25H30N2O2 — CID 59970499

IUPAC(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
SMILESCNCCc1cccc(-c2ccc(O[C@@H](C)[C@H](O)CCc3cccnc3)cc2)c1
InChIInChI=1S/C25H30N2O2/c1-19(25(28)13-8-21-6-4-15-27-18-21)29-24-11-9-22(10-12-24)23-7-3-5-20(17-23)14-16-26-2/h3-7,9-12,15,17-19,25-26,28H,8,13-14,16H2,1-2H3/t19-,25+/m0/s1
InChIKeyCGAKNBDTBNLIHQ-UQBPGWFLSA-N
MW390.53 g/mol
LogP4.27
Rot. Bonds10

About (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol

(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol (PubChem CID 59970499) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
PubChem CID59970499
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
SMILESCNCCc1cccc(-c2ccc(O[C@@H](C)[C@H](O)CCc3cccnc3)cc2)c1
InChIInChI=1S/C25H30N2O2/c1-19(25(28)13-8-21-6-4-15-27-18-21)29-24-11-9-22(10-12-24)23-7-3-5-20(17-23)14-16-26-2/h3-7,9-12,15,17-19,25-26,28H,8,13-14,16H2,1-2H3/t19-,25+/m0/s1
InChIKeyCGAKNBDTBNLIHQ-UQBPGWFLSA-N
XLogP4.27
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
2,2,2-trifluoro-N-[3-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]phenyl]-N-methylacetamide
CID 59970472
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 59970474
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
bis[(3R,4S)-4-[4-(3-chlorophenyl)phenoxy]-1-pyridin-3-ylpentan-3-yl] oxalate
CID 70240920
2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
CID 20692758
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 20692776
(3-hydroxy-5-pyridin-3-ylpentan-2-yl) carbamate
CID 174405332

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol?
The IUPAC name of (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol (CID 59970499) is (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol.
What is the SMILES notation for (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol?
The canonical SMILES for (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol is CNCCc1cccc(-c2ccc(O[C@@H](C)[C@H](O)CCc3cccnc3)cc2)c1.
What is the InChIKey of (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol?
The InChIKey is CGAKNBDTBNLIHQ-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-19(25(28)13-8-21-6-4-15-27-18-21)29-24-11-9-22(10-12-24)23-7-3-5-20(17-23)14-16-26-2/h3-7,9-12,15,17-19,25-26,28H,8,13-14,16H2,1-2H3/t19-,25+/m0/s1.
What are the key properties of (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol?
(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol has a molecular weight of 390.53 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol is sourced from PubChem (CID 59970499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).