N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide

C28H30N4O — CID 86280005

IUPACN-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIInChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
InChIKeyRRYFTJVIXONIOF-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.72
Rot. Bonds7

About N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide

N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide (PubChem CID 86280005) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
PubChem CID86280005
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIInChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33)
InChIKeyRRYFTJVIXONIOF-UHFFFAOYSA-N
XLogP4.72
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
The IUPAC name of N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide (CID 86280005) is N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
The canonical SMILES for N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide is O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1.
What is the InChIKey of N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
The InChIKey is RRYFTJVIXONIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c33-28(24-20-23-9-2-4-12-26(23)30-21-24)29-14-5-6-15-31-16-18-32(19-17-31)27-13-7-10-22-8-1-3-11-25(22)27/h1-4,7-13,20-21H,5-6,14-19H2,(H,29,33).
What are the key properties of N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide?
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]quinoline-3-carboxamide is sourced from PubChem (CID 86280005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).