3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid

C35H38N4O5 — CID 70983836

IUPAC3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid
SMILESCc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(CNC(=O)CC(=O)O)c5)c4)cccc32)c1C
InChIInChI=1S/C35H38N4O5/c1-24-8-3-14-32(25(24)2)44-17-7-15-34(41)39-16-6-12-30-29(11-5-13-31(30)39)28-21-37-38(23-28)22-27-10-4-9-26(18-27)20-36-33(40)19-35(42)43/h3-5,8-11,13-14,18,21,23H,6-7,12,15-17,19-20,22H2,1-2H3,(H,36,40)(H,42,43)
InChIKeyYOBFWLQJWCNCGY-UHFFFAOYSA-N
MW594.71 g/mol
LogP5.44
Rot. Bonds12

About 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid

3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid (PubChem CID 70983836) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid
PubChem CID70983836
Molecular FormulaC35H38N4O5
Molecular Weight594.71 g/mol
Exact Mass594.28
IUPAC Name3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid
SMILESCc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(CNC(=O)CC(=O)O)c5)c4)cccc32)c1C
InChIInChI=1S/C35H38N4O5/c1-24-8-3-14-32(25(24)2)44-17-7-15-34(41)39-16-6-12-30-29(11-5-13-31(30)39)28-21-37-38(23-28)22-27-10-4-9-26(18-27)20-36-33(40)19-35(42)43/h3-5,8-11,13-14,18,21,23H,6-7,12,15-17,19-20,22H2,1-2H3,(H,36,40)(H,42,43)
InChIKeyYOBFWLQJWCNCGY-UHFFFAOYSA-N
XLogP5.44
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid (CID 70983836) is 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid is Cc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(CNC(=O)CC(=O)O)c5)c4)cccc32)c1C.
What is the InChIKey of 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid?
The InChIKey is YOBFWLQJWCNCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-24-8-3-14-32(25(24)2)44-17-7-15-34(41)39-16-6-12-30-29(11-5-13-31(30)39)28-21-37-38(23-28)22-27-10-4-9-26(18-27)20-36-33(40)19-35(42)43/h3-5,8-11,13-14,18,21,23H,6-7,12,15-17,19-20,22H2,1-2H3,(H,36,40)(H,42,43).
What are the key properties of 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid?
3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid has a molecular weight of 594.71 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 70983836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).