[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C25H27N3O3 — CID 23915601

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)cc1
InChIInChI=1S/C25H27N3O3/c1-16(2)28-13-12-22-20(14-28)24(19-6-4-5-7-21(19)27-22)25(30)31-15-23(29)26-18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,26,29)
InChIKeyFAPRVBLCYAMFBU-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.11
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23915601) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23915601
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)cc1
InChIInChI=1S/C25H27N3O3/c1-16(2)28-13-12-22-20(14-28)24(19-6-4-5-7-21(19)27-22)25(30)31-15-23(29)26-18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,26,29)
InChIKeyFAPRVBLCYAMFBU-UHFFFAOYSA-N
XLogP4.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23802667
[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25049554
(2-anilino-2-oxoethyl) 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915561
[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859864
[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887716
[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859852
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23792843
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23738398
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860021

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23915601) is [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is FAPRVBLCYAMFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-16(2)28-13-12-22-20(14-28)24(19-6-4-5-7-21(19)27-22)25(30)31-15-23(29)26-18-10-8-17(3)9-11-18/h4-11,16H,12-15H2,1-3H3,(H,26,29).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23915601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).