3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid

C41H52N4O5 — CID 25177968

IUPAC3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid
SMILESO=C(O)CCc1ccc2cc(Cc3ccccc3)cc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1.O=CO
InChIInChI=1S/C40H50N4O3.CH2O2/c45-39(46)18-15-36-14-13-35-30-34(29-33-9-4-3-5-10-33)31-38(40(35)41-36)44-26-24-43(25-27-44)23-19-32-11-16-37(17-12-32)47-28-8-22-42-20-6-1-2-7-21-42;2-1-3/h3-5,9-14,16-17,30-31H,1-2,6-8,15,18-29H2,(H,45,46);1H,(H,2,3)
InChIKeyZYFRVDCHNYRECR-UHFFFAOYSA-N
MW680.89 g/mol
LogP6.55
Rot. Bonds14

About 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid

3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid (PubChem CID 25177968) has the molecular formula C41H52N4O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid.

Molecular Properties

Compound Name3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid
PubChem CID25177968
Molecular FormulaC41H52N4O5
Molecular Weight680.89 g/mol
Exact Mass680.39
IUPAC Name3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid
SMILESO=C(O)CCc1ccc2cc(Cc3ccccc3)cc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1.O=CO
InChIInChI=1S/C40H50N4O3.CH2O2/c45-39(46)18-15-36-14-13-35-30-34(29-33-9-4-3-5-10-33)31-38(40(35)41-36)44-26-24-43(25-27-44)23-19-32-11-16-37(17-12-32)47-28-8-22-42-20-6-1-2-7-21-42;2-1-3/h3-5,9-14,16-17,30-31H,1-2,6-8,15,18-29H2,(H,45,46);1H,(H,2,3)
InChIKeyZYFRVDCHNYRECR-UHFFFAOYSA-N
XLogP6.55
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid?
The IUPAC name of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid (CID 25177968) is 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid.
What is the SMILES notation for 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid?
The canonical SMILES for 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid is O=C(O)CCc1ccc2cc(Cc3ccccc3)cc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1.O=CO.
What is the InChIKey of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid?
The InChIKey is ZYFRVDCHNYRECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O3.CH2O2/c45-39(46)18-15-36-14-13-35-30-34(29-33-9-4-3-5-10-33)31-38(40(35)41-36)44-26-24-43(25-27-44)23-19-32-11-16-37(17-12-32)47-28-8-22-42-20-6-1-2-7-21-42;2-1-3/h3-5,9-14,16-17,30-31H,1-2,6-8,15,18-29H2,(H,45,46);1H,(H,2,3).
What are the key properties of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid?
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid has a molecular weight of 680.89 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-6-benzylquinolin-2-yl]propanoic acid;formic acid is sourced from PubChem (CID 25177968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).