ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate

C26H34N4O4 — CID 67271328

IUPACethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc2nc(NCCC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C26H34N4O4/c1-8-33-24(32)20-16-21(25(2,3)4)29-30(20)18-10-11-19-17(15-18)9-12-22(28-19)27-14-13-23(31)34-26(5,6)7/h9-12,15-16H,8,13-14H2,1-7H3,(H,27,28)
InChIKeyIGEOVTBMASOMHL-UHFFFAOYSA-N
MW466.58 g/mol
LogP5.04
Rot. Bonds7

About ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate

ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate (PubChem CID 67271328) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate
PubChem CID67271328
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Nameethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc2nc(NCCC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C26H34N4O4/c1-8-33-24(32)20-16-21(25(2,3)4)29-30(20)18-10-11-19-17(15-18)9-12-22(28-19)27-14-13-23(31)34-26(5,6)7/h9-12,15-16H,8,13-14H2,1-7H3,(H,27,28)
InChIKeyIGEOVTBMASOMHL-UHFFFAOYSA-N
XLogP5.04
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 122692164
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CID 114011571
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CID 80908084
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate (CID 67271328) is ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nn1-c1ccc2nc(NCCC(=O)OC(C)(C)C)ccc2c1.
What is the InChIKey of ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate?
The InChIKey is IGEOVTBMASOMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-8-33-24(32)20-16-21(25(2,3)4)29-30(20)18-10-11-19-17(15-18)9-12-22(28-19)27-14-13-23(31)34-26(5,6)7/h9-12,15-16H,8,13-14H2,1-7H3,(H,27,28).
What are the key properties of ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate?
ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-[2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]quinolin-6-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 67271328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).