(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

C21H24Cl2N2O2 — CID 54490932

IUPAC(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1ccccc1N1CCN(C2Cc3c(Cl)ccc(Cl)c3C[C@@H]2O)CC1
InChIInChI=1S/C21H24Cl2N2O2/c1-27-21-5-3-2-4-18(21)24-8-10-25(11-9-24)19-12-14-15(13-20(19)26)17(23)7-6-16(14)22/h2-7,19-20,26H,8-13H2,1H3/t19?,20-/m0/s1
InChIKeyXVQZMKJFCIZDTF-ANYOKISRSA-N
MW407.34 g/mol
LogP3.65
Rot. Bonds3

About (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 54490932) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID54490932
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOc1ccccc1N1CCN(C2Cc3c(Cl)ccc(Cl)c3C[C@@H]2O)CC1
InChIInChI=1S/C21H24Cl2N2O2/c1-27-21-5-3-2-4-18(21)24-8-10-25(11-9-24)19-12-14-15(13-20(19)26)17(23)7-6-16(14)22/h2-7,19-20,26H,8-13H2,1H3/t19?,20-/m0/s1
InChIKeyXVQZMKJFCIZDTF-ANYOKISRSA-N
XLogP3.65
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol
CID 54362552
6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 21439796
1-(2-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]piperazine
CID 124636506
2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
CID 56867819
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-dihydroinden-2-ylidene]hydroxylamine
CID 5073866
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-methylpiperidin-4-amine
CID 82171487
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylcyclohexan-1-amine
CID 82171456
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-amine
CID 10708578
1-(2-methoxyphenyl)-4-[(1S,3R)-3-methylcyclopentyl]piperazine
CID 782078
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-one
CID 10565307

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 54490932) is (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is COc1ccccc1N1CCN(C2Cc3c(Cl)ccc(Cl)c3C[C@@H]2O)CC1.
What is the InChIKey of (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is XVQZMKJFCIZDTF-ANYOKISRSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-27-21-5-3-2-4-18(21)24-8-10-25(11-9-24)19-12-14-15(13-20(19)26)17(23)7-6-16(14)22/h2-7,19-20,26H,8-13H2,1H3/t19?,20-/m0/s1.
What are the key properties of (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
(2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 407.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5,8-dichloro-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 54490932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).