[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

C29H26N4O3 — CID 6215974

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C29H26N4O3/c1-21(29(35)32-18-8-11-22-9-5-6-14-26(22)32)36-27(34)16-15-24-20-33(25-12-3-2-4-13-25)31-28(24)23-10-7-17-30-19-23/h2-7,9-10,12-17,19-21H,8,11,18H2,1H3/b16-15+
InChIKeyVQUCXHSWYWXVIQ-FOCLMDBBSA-N
MW478.55 g/mol
LogP4.86
Rot. Bonds6

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 6215974) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
PubChem CID6215974
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C29H26N4O3/c1-21(29(35)32-18-8-11-22-9-5-6-14-26(22)32)36-27(34)16-15-24-20-33(25-12-3-2-4-13-25)31-28(24)23-10-7-17-30-19-23/h2-7,9-10,12-17,19-21H,8,11,18H2,1H3/b16-15+
InChIKeyVQUCXHSWYWXVIQ-FOCLMDBBSA-N
XLogP4.86
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 4668868
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 4830686
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 75671414
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (CID 6215974) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is CC(OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is VQUCXHSWYWXVIQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-21(29(35)32-18-8-11-22-9-5-6-14-26(22)32)36-27(34)16-15-24-20-33(25-12-3-2-4-13-25)31-28(24)23-10-7-17-30-19-23/h2-7,9-10,12-17,19-21H,8,11,18H2,1H3/b16-15+.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 478.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6215974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).