[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

C21H26N2O4 — CID 100839094

IUPAC[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H26N2O4/c1-12-7-6-10-17(13(12)2)23-20(25)14(3)27-21(26)16-11-19(24)22-18-9-5-4-8-15(16)18/h4-5,8-9,11-14,17H,6-7,10H2,1-3H3,(H,22,24)(H,23,25)/t12-,13+,14+,17-/m1/s1
InChIKeyMZZLJPWHQAAISI-XJIUQZFPSA-N
MW370.45 g/mol
LogP3.01
Rot. Bonds4

About [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 100839094) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID100839094
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H26N2O4/c1-12-7-6-10-17(13(12)2)23-20(25)14(3)27-21(26)16-11-19(24)22-18-9-5-4-8-15(16)18/h4-5,8-9,11-14,17H,6-7,10H2,1-3H3,(H,22,24)(H,23,25)/t12-,13+,14+,17-/m1/s1
InChIKeyMZZLJPWHQAAISI-XJIUQZFPSA-N
XLogP3.01
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 11920436
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761842
(1-anilino-1-oxopropan-2-yl) 2-oxo-1H-quinoline-4-carboxylate
CID 16529843
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 11932253
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761837
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 11919601
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 11908579
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789544
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 11929397

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (CID 100839094) is [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is MZZLJPWHQAAISI-XJIUQZFPSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12-7-6-10-17(13(12)2)23-20(25)14(3)27-21(26)16-11-19(24)22-18-9-5-4-8-15(16)18/h4-5,8-9,11-14,17H,6-7,10H2,1-3H3,(H,22,24)(H,23,25)/t12-,13+,14+,17-/m1/s1.
What are the key properties of [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 100839094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).