[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

C25H24N2O3 — CID 16608038

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C25H24N2O3/c1-17(25(29)27-22-13-5-8-18-7-2-3-12-21(18)22)30-23(28)15-14-20-10-4-9-19-11-6-16-26-24(19)20/h2-4,6-7,9-12,14-17,22H,5,8,13H2,1H3,(H,27,29)/b15-14+
InChIKeyRTPRCTCLIDWMJQ-CCEZHUSRSA-N
MW400.48 g/mol
LogP4.37
Rot. Bonds5

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608038) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608038
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C25H24N2O3/c1-17(25(29)27-22-13-5-8-18-7-2-3-12-21(18)22)30-23(28)15-14-20-10-4-9-19-11-6-16-26-24(19)20/h2-4,6-7,9-12,14-17,22H,5,8,13H2,1H3,(H,27,29)/b15-14+
InChIKeyRTPRCTCLIDWMJQ-CCEZHUSRSA-N
XLogP4.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849956
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845866
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605139
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8651690
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812213
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623532
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607806
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654062
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18267217
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765372
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
(E)-3-quinolin-8-yl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)prop-2-enamide
CID 51113098

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608038) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is CC(OC(=O)/C=C/c1cccc2cccnc12)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is RTPRCTCLIDWMJQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17(25(29)27-22-13-5-8-18-7-2-3-12-21(18)22)30-23(28)15-14-20-10-4-9-19-11-6-16-26-24(19)20/h2-4,6-7,9-12,14-17,22H,5,8,13H2,1H3,(H,27,29)/b15-14+.
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 400.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).