3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid

C35H44N4O5 — CID 68930206

IUPAC3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid
SMILESCOC(=O)C(=Cc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1)C(=O)O
InChIInChI=1S/C35H44N4O5/c1-43-35(42)31(34(40)41)26-29-13-12-28-8-6-9-32(33(28)36-29)39-23-21-38(22-24-39)20-16-27-10-14-30(15-11-27)44-25-7-19-37-17-4-2-3-5-18-37/h6,8-15,26H,2-5,7,16-25H2,1H3,(H,40,41)
InChIKeySNADEHOQURCCAN-UHFFFAOYSA-N
MW600.76 g/mol
LogP4.89
Rot. Bonds12

About 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid

3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid (PubChem CID 68930206) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid.

Molecular Properties

Compound Name3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid
PubChem CID68930206
Molecular FormulaC35H44N4O5
Molecular Weight600.76 g/mol
Exact Mass600.33
IUPAC Name3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid
SMILESCOC(=O)C(=Cc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1)C(=O)O
InChIInChI=1S/C35H44N4O5/c1-43-35(42)31(34(40)41)26-29-13-12-28-8-6-9-32(33(28)36-29)39-23-21-38(22-24-39)20-16-27-10-14-30(15-11-27)44-25-7-19-37-17-4-2-3-5-18-37/h6,8-15,26H,2-5,7,16-25H2,1H3,(H,40,41)
InChIKeySNADEHOQURCCAN-UHFFFAOYSA-N
XLogP4.89
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid?
The IUPAC name of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid (CID 68930206) is 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid.
What is the SMILES notation for 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid?
The canonical SMILES for 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid is COC(=O)C(=Cc1ccc2cccc(N3CCN(CCc4ccc(OCCCN5CCCCCC5)cc4)CC3)c2n1)C(=O)O.
What is the InChIKey of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid?
The InChIKey is SNADEHOQURCCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-43-35(42)31(34(40)41)26-29-13-12-28-8-6-9-32(33(28)36-29)39-23-21-38(22-24-39)20-16-27-10-14-30(15-11-27)44-25-7-19-37-17-4-2-3-5-18-37/h6,8-15,26H,2-5,7,16-25H2,1H3,(H,40,41).
What are the key properties of 3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid?
3-[8-[4-[2-[4-[3-(azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid has a molecular weight of 600.76 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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]quinolin-2-yl]-2-methoxycarbonylprop-2-enoic acid is sourced from PubChem (CID 68930206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).