5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

C17H24N2O2 — CID 61342915

IUPAC5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCCCc3ccccc32)CC1
InChIInChI=1S/C17H24N2O2/c1-18-10-12-19(13-11-18)17(16(20)21)9-5-4-7-14-6-2-3-8-15(14)17/h2-3,6,8H,4-5,7,9-13H2,1H3,(H,20,21)
InChIKeyGWHWOQAXBYMQFG-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.94
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid

5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (PubChem CID 61342915) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
PubChem CID61342915
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCCCc3ccccc32)CC1
InChIInChI=1S/C17H24N2O2/c1-18-10-12-19(13-11-18)17(16(20)21)9-5-4-7-14-6-2-3-8-15(14)17/h2-3,6,8H,4-5,7,9-13H2,1H3,(H,20,21)
InChIKeyGWHWOQAXBYMQFG-UHFFFAOYSA-N
XLogP1.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid (CID 61342915) is 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is CN1CCN(C2(C(=O)O)CCCCc3ccccc32)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
The InChIKey is GWHWOQAXBYMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-18-10-12-19(13-11-18)17(16(20)21)9-5-4-7-14-6-2-3-8-15(14)17/h2-3,6,8H,4-5,7,9-13H2,1H3,(H,20,21).
What are the key properties of 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid?
5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid is sourced from PubChem (CID 61342915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).