5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile

C29H34N4O3 — CID 59970474

IUPAC5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile
SMILESC[C@H](Oc1ccc(-c2ccc(NCCN3CCOCC3)c(C#N)c2)cc1)C(O)CCc1cccnc1
InChIInChI=1S/C29H34N4O3/c1-22(29(34)11-4-23-3-2-12-31-21-23)36-27-8-5-24(6-9-27)25-7-10-28(26(19-25)20-30)32-13-14-33-15-17-35-18-16-33/h2-3,5-10,12,19,21-22,29,32,34H,4,11,13-18H2,1H3/t22-,29?/m0/s1
InChIKeyXANZYUKHXUCFMA-RBQQCVMASA-N
MW486.62 g/mol
LogP4.13
Rot. Bonds11

About 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile

5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile (PubChem CID 59970474) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile.

Molecular Properties

Compound Name5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile
PubChem CID59970474
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile
SMILESC[C@H](Oc1ccc(-c2ccc(NCCN3CCOCC3)c(C#N)c2)cc1)C(O)CCc1cccnc1
InChIInChI=1S/C29H34N4O3/c1-22(29(34)11-4-23-3-2-12-31-21-23)36-27-8-5-24(6-9-27)25-7-10-28(26(19-25)20-30)32-13-14-33-15-17-35-18-16-33/h2-3,5-10,12,19,21-22,29,32,34H,4,11,13-18H2,1H3/t22-,29?/m0/s1
InChIKeyXANZYUKHXUCFMA-RBQQCVMASA-N
XLogP4.13
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S)-4-[4-[3-[2-(methylamino)ethyl]phenyl]phenoxy]-1-pyridin-3-ylpentan-3-ol
CID 59970499
(3R,4S)-1-pyridin-3-yl-4-[4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenoxy]pentan-3-ol
CID 20692756
(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
4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]-3-methylbenzoic acid
CID 18367521
N-[(2S)-4-morpholin-4-ylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 95771247
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
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
2,5-difluoro-4-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]benzenesulfonamide
CID 20692758
5-formyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 173164163
(3R,4S)-1-pyridin-3-yl-4-[4-[2-(trifluoromethoxy)phenyl]phenoxy]pentan-3-ol
CID 162542819

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile?
The IUPAC name of 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile (CID 59970474) is 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile.
What is the SMILES notation for 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile?
The canonical SMILES for 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile is C[C@H](Oc1ccc(-c2ccc(NCCN3CCOCC3)c(C#N)c2)cc1)C(O)CCc1cccnc1.
What is the InChIKey of 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile?
The InChIKey is XANZYUKHXUCFMA-RBQQCVMASA-N. The full InChI is InChI=1S/C29H34N4O3/c1-22(29(34)11-4-23-3-2-12-31-21-23)36-27-8-5-24(6-9-27)25-7-10-28(26(19-25)20-30)32-13-14-33-15-17-35-18-16-33/h2-3,5-10,12,19,21-22,29,32,34H,4,11,13-18H2,1H3/t22-,29?/m0/s1.
What are the key properties of 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile?
5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile has a molecular weight of 486.62 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-3-hydroxy-5-pyridin-3-ylpentan-2-yl]oxyphenyl]-2-(2-morpholin-4-ylethylamino)benzonitrile is sourced from PubChem (CID 59970474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).