[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C25H26N2O4 — CID 2368094

IUPAC[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H26N2O4/c1-15(19-12-16-8-9-17(19)11-16)26-24(28)14-31-25(29)20-13-22(23-7-4-10-30-23)27-21-6-3-2-5-18(20)21/h2-7,10,13,15-17,19H,8-9,11-12,14H2,1H3,(H,26,28)/t15-,16-,17+,19-/m1/s1
InChIKeyHZWNNSKPSQWJKP-VXIBKDFQSA-N
MW418.49 g/mol
LogP4.59
Rot. Bonds6

About [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 2368094) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
PubChem CID2368094
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H26N2O4/c1-15(19-12-16-8-9-17(19)11-16)26-24(28)14-31-25(29)20-13-22(23-7-4-10-30-23)27-21-6-3-2-5-18(20)21/h2-7,10,13,15-17,19H,8-9,11-12,14H2,1H3,(H,26,28)/t15-,16-,17+,19-/m1/s1
InChIKeyHZWNNSKPSQWJKP-VXIBKDFQSA-N
XLogP4.59
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 3331177
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 98764648
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 98764646
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2693378
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-2-(furan-2-yl)quinoline-4-carbohydrazide
CID 6598868
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395376
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 39967131
(2-anilino-2-oxoethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2353514
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 98336112
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4550674
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 9330812

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 2368094) is [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is C[C@@H](NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
The InChIKey is HZWNNSKPSQWJKP-VXIBKDFQSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(19-12-16-8-9-17(19)11-16)26-24(28)14-31-25(29)20-13-22(23-7-4-10-30-23)27-21-6-3-2-5-18(20)21/h2-7,10,13,15-17,19H,8-9,11-12,14H2,1H3,(H,26,28)/t15-,16-,17+,19-/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate?
[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2368094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).