(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide

C23H30ClN3O2 — CID 171054450

IUPAC(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide
SMILESCN(C)[C@H](Cc1ccc(O)c(Cl)c1)CC(C(N)=O)C(CC1CC1)c1cccnc1
InChIInChI=1S/C23H30ClN3O2/c1-27(2)18(10-16-7-8-22(28)21(24)12-16)13-20(23(25)29)19(11-15-5-6-15)17-4-3-9-26-14-17/h3-4,7-9,12,14-15,18-20,28H,5-6,10-11,13H2,1-2H3,(H2,25,29)/t18-,19?,20?/m1/s1
InChIKeyJULHBSIJBLFGGZ-XEVCZEQESA-N
MW415.97 g/mol
LogP3.99
Rot. Bonds10

About (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide

(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide (PubChem CID 171054450) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide.

Molecular Properties

Compound Name(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide
PubChem CID171054450
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide
SMILESCN(C)[C@H](Cc1ccc(O)c(Cl)c1)CC(C(N)=O)C(CC1CC1)c1cccnc1
InChIInChI=1S/C23H30ClN3O2/c1-27(2)18(10-16-7-8-22(28)21(24)12-16)13-20(23(25)29)19(11-15-5-6-15)17-4-3-9-26-14-17/h3-4,7-9,12,14-15,18-20,28H,5-6,10-11,13H2,1-2H3,(H2,25,29)/t18-,19?,20?/m1/s1
InChIKeyJULHBSIJBLFGGZ-XEVCZEQESA-N
XLogP3.99
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide
CID 165404957
(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide
CID 165405389
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
3-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-ylpropanamide
CID 175526153
4-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-ylbutanamide
CID 175526198
2-(3-chloro-4-hydroxyphenyl)-N-(1-pyridin-3-ylpentyl)acetamide
CID 91783750
2-(dimethylamino)-2-pyridin-3-ylacetamide;dihydrochloride
CID 67492420
2-(3-chloro-4-hydroxyphenyl)-N-[(2R)-1-pyridin-3-ylpropan-2-yl]acetamide
CID 99973874
(4S)-4-(dimethylamino)-5-(4-methyl-2-oxo-1,3-dihydroindol-5-yl)-2-(1-pyridin-3-ylethyl)pentanamide
CID 171054541
2-chloro-4-[[cyclopentylmethyl(methyl)amino]methyl]phenol
CID 82980683
(1S)-2-cyclopropyl-1-pyridin-3-ylethanamine;hydrochloride
CID 171221041
(1R)-2-cyclopropyl-1-pyridin-3-ylethanamine;hydrochloride
CID 171201503

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide?
The IUPAC name of (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide (CID 171054450) is (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide.
What is the SMILES notation for (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide?
The canonical SMILES for (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide is CN(C)[C@H](Cc1ccc(O)c(Cl)c1)CC(C(N)=O)C(CC1CC1)c1cccnc1.
What is the InChIKey of (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide?
The InChIKey is JULHBSIJBLFGGZ-XEVCZEQESA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-27(2)18(10-16-7-8-22(28)21(24)12-16)13-20(23(25)29)19(11-15-5-6-15)17-4-3-9-26-14-17/h3-4,7-9,12,14-15,18-20,28H,5-6,10-11,13H2,1-2H3,(H2,25,29)/t18-,19?,20?/m1/s1.
What are the key properties of (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide?
(4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide has a molecular weight of 415.97 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3-chloro-4-hydroxyphenyl)-2-(2-cyclopropyl-1-pyridin-3-ylethyl)-4-(dimethylamino)pentanamide is sourced from PubChem (CID 171054450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).