7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

C25H31N3O — CID 10200368

IUPAC7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC#CCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C25H31N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h1,3-7,9,11,20,24,29H,8,10,12-19H2
InChIKeyWMPBOLSQXBJOKQ-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.01
Rot. Bonds6

About 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol

7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 10200368) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID10200368
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC#CCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C25H31N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h1,3-7,9,11,20,24,29H,8,10,12-19H2
InChIKeyWMPBOLSQXBJOKQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 10200368) is 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is C#CCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1.
What is the InChIKey of 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is WMPBOLSQXBJOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h1,3-7,9,11,20,24,29H,8,10,12-19H2.
What are the key properties of 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 389.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-phenylpiperazin-1-yl)ethyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 10200368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).