[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C25H32N2O3 — CID 11893288

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)CCC[C@@H]1C
InChIInChI=1S/C25H32N2O3/c1-16-9-8-14-20(17(16)2)27-23(28)15-30-25(29)24-18-10-4-3-5-12-21(18)26-22-13-7-6-11-19(22)24/h6-7,11,13,16-17,20H,3-5,8-10,12,14-15H2,1-2H3,(H,27,28)/t16-,17+,20-/m0/s1
InChIKeyXKORNCNHUYENOO-QKLQHJQFSA-N
MW408.54 g/mol
LogP4.60
Rot. Bonds4

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 11893288) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID11893288
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)CCC[C@@H]1C
InChIInChI=1S/C25H32N2O3/c1-16-9-8-14-20(17(16)2)27-23(28)15-30-25(29)24-18-10-4-3-5-12-21(18)26-22-13-7-6-11-19(22)24/h6-7,11,13,16-17,20H,3-5,8-10,12,14-15H2,1-2H3,(H,27,28)/t16-,17+,20-/m0/s1
InChIKeyXKORNCNHUYENOO-QKLQHJQFSA-N
XLogP4.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 11918302
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889895
[2-(cyclohexylamino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771577
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789162
[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7300487
[2-(ethoxycarbonylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627736
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 3559512
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 5009862
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4112239

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 11893288) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is C[C@H]1[C@@H](NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is XKORNCNHUYENOO-QKLQHJQFSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16-9-8-14-20(17(16)2)27-23(28)15-30-25(29)24-18-10-4-3-5-12-21(18)26-22-13-7-6-11-19(22)24/h6-7,11,13,16-17,20H,3-5,8-10,12,14-15H2,1-2H3,(H,27,28)/t16-,17+,20-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 408.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 11893288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).