(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol

C32H51N3OSn — CID 70121804

IUPAC(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc2c1CC(N1CCN(c3ccccc3N)CC1)[C@H](O)C2
InChIInChI=1S/C20H24N3O.3C4H9.Sn/c21-17-7-3-4-8-18(17)22-9-11-23(12-10-22)19-13-15-5-1-2-6-16(15)14-20(19)24;3*1-3-4-2;/h1-4,6-8,19-20,24H,9-14,21H2;3*1,3-4H2,2H3;/t19?,20-;;;;/m1..../s1
InChIKeyQQMINRRVWIXVGL-QLDNZOTGSA-N
MW612.49 g/mol
LogP5.98
Rot. Bonds12

About (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol

(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 70121804) has the molecular formula C32H51N3OSn and a molecular weight of 612.49 g/mol. Its IUPAC name is (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID70121804
Molecular FormulaC32H51N3OSn
Molecular Weight612.49 g/mol
Exact Mass613.31
IUPAC Name(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc2c1CC(N1CCN(c3ccccc3N)CC1)[C@H](O)C2
InChIInChI=1S/C20H24N3O.3C4H9.Sn/c21-17-7-3-4-8-18(17)22-9-11-23(12-10-22)19-13-15-5-1-2-6-16(15)14-20(19)24;3*1-3-4-2;/h1-4,6-8,19-20,24H,9-14,21H2;3*1,3-4H2,2H3;/t19?,20-;;;;/m1..../s1
InChIKeyQQMINRRVWIXVGL-QLDNZOTGSA-N
XLogP5.98
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol (CID 70121804) is (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol is CCCC[Sn](CCCC)(CCCC)c1cccc2c1CC(N1CCN(c3ccccc3N)CC1)[C@H](O)C2.
What is the InChIKey of (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is QQMINRRVWIXVGL-QLDNZOTGSA-N. The full InChI is InChI=1S/C20H24N3O.3C4H9.Sn/c21-17-7-3-4-8-18(17)22-9-11-23(12-10-22)19-13-15-5-1-2-6-16(15)14-20(19)24;3*1-3-4-2;/h1-4,6-8,19-20,24H,9-14,21H2;3*1,3-4H2,2H3;/t19?,20-;;;;/m1..../s1.
What are the key properties of (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol?
(2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 612.49 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-(2-aminophenyl)piperazin-1-yl]-5-tributylstannyl-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 70121804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).