2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid

C33H34N4O3 — CID 22636260

IUPAC2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1(CCCCN2CCN(c3ccc4ccccc4n3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H34N4O3/c38-31(39)23-34-32(40)33(27-12-4-2-10-25(27)26-11-3-5-13-28(26)33)17-7-8-18-36-19-21-37(22-20-36)30-16-15-24-9-1-6-14-29(24)35-30/h1-6,9-16H,7-8,17-23H2,(H,34,40)(H,38,39)
InChIKeyLUVKLQIDGITCFZ-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.69
Rot. Bonds9

About 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid

2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid (PubChem CID 22636260) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid
PubChem CID22636260
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1(CCCCN2CCN(c3ccc4ccccc4n3)CC2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H34N4O3/c38-31(39)23-34-32(40)33(27-12-4-2-10-25(27)26-11-3-5-13-28(26)33)17-7-8-18-36-19-21-37(22-20-36)30-16-15-24-9-1-6-14-29(24)35-30/h1-6,9-16H,7-8,17-23H2,(H,34,40)(H,38,39)
InChIKeyLUVKLQIDGITCFZ-UHFFFAOYSA-N
XLogP4.69
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid (CID 22636260) is 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1(CCCCN2CCN(c3ccc4ccccc4n3)CC2)c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid?
The InChIKey is LUVKLQIDGITCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c38-31(39)23-34-32(40)33(27-12-4-2-10-25(27)26-11-3-5-13-28(26)33)17-7-8-18-36-19-21-37(22-20-36)30-16-15-24-9-1-6-14-29(24)35-30/h1-6,9-16H,7-8,17-23H2,(H,34,40)(H,38,39).
What are the key properties of 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid?
2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid has a molecular weight of 534.66 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]fluorene-9-carbonyl]amino]acetic acid is sourced from PubChem (CID 22636260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).