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

C27H35N3O — CID 10364677

IUPAC7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2
InChIKeyLXFPKJLLIWPMEU-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.79
Rot. Bonds8

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

7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 10364677) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID10364677
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESC#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2
InChIKeyLXFPKJLLIWPMEU-UHFFFAOYSA-N
XLogP3.79
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 10364677) is 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1.
What is the InChIKey of 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is LXFPKJLLIWPMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2.
What are the key properties of 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol?
7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 417.60 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-phenylpiperazin-1-yl)butyl-prop-2-ynylamino]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 10364677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).