(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol

C21H26N2O3 — CID 54362552

IUPAC(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol
SMILESCOc1ccccc1N1CCN([C@H]2Cc3ccc(O)cc3C[C@@H]2O)CC1
InChIInChI=1S/C21H26N2O3/c1-26-21-5-3-2-4-18(21)22-8-10-23(11-9-22)19-13-15-6-7-17(24)12-16(15)14-20(19)25/h2-7,12,19-20,24-25H,8-11,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyUNNBICHWRLYXIW-PMACEKPBSA-N
MW354.45 g/mol
LogP2.05
Rot. Bonds3

About (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol

(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol (PubChem CID 54362552) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol.

Molecular Properties

Compound Name(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol
PubChem CID54362552
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol
SMILESCOc1ccccc1N1CCN([C@H]2Cc3ccc(O)cc3C[C@@H]2O)CC1
InChIInChI=1S/C21H26N2O3/c1-26-21-5-3-2-4-18(21)22-8-10-23(11-9-22)19-13-15-6-7-17(24)12-16(15)14-20(19)25/h2-7,12,19-20,24-25H,8-11,13-14H2,1H3/t19-,20-/m0/s1
InChIKeyUNNBICHWRLYXIW-PMACEKPBSA-N
XLogP2.05
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol?
The IUPAC name of (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol (CID 54362552) is (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol.
What is the SMILES notation for (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol?
The canonical SMILES for (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol is COc1ccccc1N1CCN([C@H]2Cc3ccc(O)cc3C[C@@H]2O)CC1.
What is the InChIKey of (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol?
The InChIKey is UNNBICHWRLYXIW-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-21-5-3-2-4-18(21)22-8-10-23(11-9-22)19-13-15-6-7-17(24)12-16(15)14-20(19)25/h2-7,12,19-20,24-25H,8-11,13-14H2,1H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol?
(2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol has a molecular weight of 354.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalene-2,7-diol is sourced from PubChem (CID 54362552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).