[(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

C24H29N3O3 — CID 7609420

IUPAC[(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
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C24H29N3O3/c1-15(2)24(4,14-25)27-22(28)16(3)30-23(29)21-17-10-6-5-7-12-19(17)26-20-13-9-8-11-18(20)21/h8-9,11,13,15-16H,5-7,10,12H2,1-4H3,(H,27,28)/t16-,24-/m0/s1
InChIKeyIORZTZSSMUJVMS-FYSMJZIKSA-N
MW407.51 g/mol
LogP4.10
Rot. Bonds5

About [(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

[(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 (PubChem CID 7609420) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID7609420
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name[(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
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCCC2
InChIInChI=1S/C24H29N3O3/c1-15(2)24(4,14-25)27-22(28)16(3)30-23(29)21-17-10-6-5-7-12-19(17)26-20-13-9-8-11-18(20)21/h8-9,11,13,15-16H,5-7,10,12H2,1-4H3,(H,27,28)/t16-,24-/m0/s1
InChIKeyIORZTZSSMUJVMS-FYSMJZIKSA-N
XLogP4.10
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764255
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789193
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(1R)-1-cyanoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440202
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 55316986
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626969
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139205
[(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-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCCC2.
What is the InChIKey of [(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?
The InChIKey is IORZTZSSMUJVMS-FYSMJZIKSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15(2)24(4,14-25)27-22(28)16(3)30-23(29)21-17-10-6-5-7-12-19(17)26-20-13-9-8-11-18(20)21/h8-9,11,13,15-16H,5-7,10,12H2,1-4H3,(H,27,28)/t16-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 407.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 7609420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).