[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C25H33N3O3 — CID 98314418

IUPAC[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCN(C)C2
InChIInChI=1S/C25H33N3O3/c1-15-8-7-11-20(16(15)2)27-24(29)17(3)31-25(30)23-18-9-5-6-10-21(18)26-22-12-13-28(4)14-19(22)23/h5-6,9-10,15-17,20H,7-8,11-14H2,1-4H3,(H,27,29)/t15-,16-,17-,20+/m0/s1
InChIKeyHRVHXBQIXOYFAS-OGNFBWPZSA-N
MW423.56 g/mol
LogP3.71
Rot. Bonds4

About [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 98314418) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID98314418
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCN(C)C2
InChIInChI=1S/C25H33N3O3/c1-15-8-7-11-20(16(15)2)27-24(29)17(3)31-25(30)23-18-9-5-6-10-21(18)26-22-12-13-28(4)14-19(22)23/h5-6,9-10,15-17,20H,7-8,11-14H2,1-4H3,(H,27,29)/t15-,16-,17-,20+/m0/s1
InChIKeyHRVHXBQIXOYFAS-OGNFBWPZSA-N
XLogP3.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate with MolForge

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Related Compounds

[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 100851615
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 124719667
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139243
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860134
[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 11911022
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773827
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23800180
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915968
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23774140
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 11915044
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 11918302
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 11893288

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 98314418) is [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCN(C)C2.
What is the InChIKey of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is HRVHXBQIXOYFAS-OGNFBWPZSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-15-8-7-11-20(16(15)2)27-24(29)17(3)31-25(30)23-18-9-5-6-10-21(18)26-22-12-13-28(4)14-19(22)23/h5-6,9-10,15-17,20H,7-8,11-14H2,1-4H3,(H,27,29)/t15-,16-,17-,20+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 98314418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).