[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C21H26N2O3 — CID 40764255

IUPAC[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESCC(C)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C21H26N2O3/c1-13(2)22-20(24)14(3)26-21(25)19-15-9-5-4-6-11-17(15)23-18-12-8-7-10-16(18)19/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyKQBKZOJPPSNRFT-AWEZNQCLSA-N
MW354.45 g/mol
LogP3.57
Rot. Bonds4

About [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 40764255) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID40764255
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESCC(C)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C21H26N2O3/c1-13(2)22-20(24)14(3)26-21(25)19-15-9-5-4-6-11-17(15)23-18-12-8-7-10-16(18)19/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,22,24)/t14-/m0/s1
InChIKeyKQBKZOJPPSNRFT-AWEZNQCLSA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55316986
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139258
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626969
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7609409
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7609420
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139205
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789193
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2622370
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7223517

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 40764255) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is CC(C)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is KQBKZOJPPSNRFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13(2)22-20(24)14(3)26-21(25)19-15-9-5-4-6-11-17(15)23-18-12-8-7-10-16(18)19/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 40764255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).