[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate

C24H22N2O4 — CID 7812995

IUPAC[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)c(C)n1Cc1ccco1
InChIInChI=1S/C24H22N2O4/c1-15-13-20(16(2)26(15)14-19-8-6-12-29-19)23(27)17(3)30-24(28)22-11-10-18-7-4-5-9-21(18)25-22/h4-13,17H,14H2,1-3H3/t17-/m0/s1
InChIKeyCIEBRNMFUBCLCR-KRWDZBQOSA-N
MW402.45 g/mol
LogP4.72
Rot. Bonds6

About [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate

[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 7812995) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID7812995
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)c(C)n1Cc1ccco1
InChIInChI=1S/C24H22N2O4/c1-15-13-20(16(2)26(15)14-19-8-6-12-29-19)23(27)17(3)30-24(28)22-11-10-18-7-4-5-9-21(18)25-22/h4-13,17H,14H2,1-3H3/t17-/m0/s1
InChIKeyCIEBRNMFUBCLCR-KRWDZBQOSA-N
XLogP4.72
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732292
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732161
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384625
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384583
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732224
(2S)-2-(4-acetylpiperazin-1-yl)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 9276152
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8514999
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methylquinolin-8-yl)oxyethanone
CID 2540175

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 7812995) is [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate is Cc1cc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)c(C)n1Cc1ccco1.
What is the InChIKey of [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is CIEBRNMFUBCLCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-13-20(16(2)26(15)14-19-8-6-12-29-19)23(27)17(3)30-24(28)22-11-10-18-7-4-5-9-21(18)25-22/h4-13,17H,14H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 7812995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).