5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol

C28H32N4O2 — CID 88557805

IUPAC5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol
SMILESC#CCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C28H32N4O2/c1-2-13-31(22-8-9-23-21(20-22)5-3-7-26(23)33)17-14-30-15-18-32(19-16-30)25-10-11-27(34)28-24(25)6-4-12-29-28/h1,3-7,10-12,22,33-34H,8-9,13-20H2
InChIKeyVZATZSDLSFXKHM-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.26
Rot. Bonds6

About 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol

5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol (PubChem CID 88557805) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol.

Molecular Properties

Compound Name5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol
PubChem CID88557805
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol
SMILESC#CCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2c(O)cccc2C1
InChIInChI=1S/C28H32N4O2/c1-2-13-31(22-8-9-23-21(20-22)5-3-7-26(23)33)17-14-30-15-18-32(19-16-30)25-10-11-27(34)28-24(25)6-4-12-29-28/h1,3-7,10-12,22,33-34H,8-9,13-20H2
InChIKeyVZATZSDLSFXKHM-UHFFFAOYSA-N
XLogP3.26
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol?
The IUPAC name of 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol (CID 88557805) is 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol.
What is the SMILES notation for 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol?
The canonical SMILES for 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol is C#CCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2c(O)cccc2C1.
What is the InChIKey of 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol?
The InChIKey is VZATZSDLSFXKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-2-13-31(22-8-9-23-21(20-22)5-3-7-26(23)33)17-14-30-15-18-32(19-16-30)25-10-11-27(34)28-24(25)6-4-12-29-28/h1,3-7,10-12,22,33-34H,8-9,13-20H2.
What are the key properties of 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol?
5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol has a molecular weight of 456.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-prop-2-ynylamino]ethyl]piperazin-1-yl]quinolin-8-ol is sourced from PubChem (CID 88557805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).