(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

C17H18Cl2N2O2 — CID 87947559

IUPAC(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1cnc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C17H18Cl2N2O2/c18-15-7-12(8-21-17(15)19)16(23)9-20-13-3-1-10-2-4-14(22)6-11(10)5-13/h2,4,6-8,13,16,20,22-23H,1,3,5,9H2/t13-,16+/m0/s1
InChIKeyWWWJOFAHTGMLPY-XJKSGUPXSA-N
MW353.25 g/mol
LogP3.27
Rot. Bonds4

About (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol

(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 87947559) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID87947559
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Name(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESOc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1cnc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C17H18Cl2N2O2/c18-15-7-12(8-21-17(15)19)16(23)9-20-13-3-1-10-2-4-14(22)6-11(10)5-13/h2,4,6-8,13,16,20,22-23H,1,3,5,9H2/t13-,16+/m0/s1
InChIKeyWWWJOFAHTGMLPY-XJKSGUPXSA-N
XLogP3.27
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[[(2R)-2-hydroxy-2-phenylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10085243
3-[[(7S)-7-[[(2R)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]benzoic acid
CID 87947673
2-[[(7S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 67686196
(1R)-2-[[(2S)-7-amino-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-(3-chlorophenyl)ethanol
CID 57124190
(1R)-2-[(7-amino-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(3-chlorophenyl)ethanol;dihydrochloride
CID 67685662
2-[[(7S)-7-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide
CID 15453437
(1S)-2-(cyclopentylamino)-1-(3,4-dichlorophenyl)ethanol
CID 94591374
1-(3-chlorophenyl)-2-[(7-ethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]ethanol
CID 67832460
ethyl 2-[[7-[[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate
CID 67686455
ethyl 2-[[(7R)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetate;hydrochloride
CID 67686159
6-[[2-hydroxy-2-(1-hydroxycyclopentyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 138017493
2-[[(7R)-7-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1-morpholin-4-ylethanone
CID 24993921

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 87947559) is (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol is Oc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1cnc(Cl)c(Cl)c1)CC2.
What is the InChIKey of (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is WWWJOFAHTGMLPY-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c18-15-7-12(8-21-17(15)19)16(23)9-20-13-3-1-10-2-4-14(22)6-11(10)5-13/h2,4,6-8,13,16,20,22-23H,1,3,5,9H2/t13-,16+/m0/s1.
What are the key properties of (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol?
(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 353.25 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 87947559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).