[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C25H25Cl2N3O3 — CID 23831739

IUPAC[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O3/c1-14(2)30-9-8-22-20(13-30)23(19-6-4-5-7-21(19)29-22)25(32)33-15(3)24(31)28-18-11-16(26)10-17(27)12-18/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,31)
InChIKeyKOJHVRJHFJVWKD-UHFFFAOYSA-N
MW486.40 g/mol
LogP5.49
Rot. Bonds5

About [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23831739) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23831739
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H25Cl2N3O3/c1-14(2)30-9-8-22-20(13-30)23(19-6-4-5-7-21(19)29-22)25(32)33-15(3)24(31)28-18-11-16(26)10-17(27)12-18/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,31)
InChIKeyKOJHVRJHFJVWKD-UHFFFAOYSA-N
XLogP5.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate with MolForge

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Related Compounds

[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25043345
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3649083
[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773833
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915973
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744699
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999709
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860134
[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-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999700
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773839

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23831739) is [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is KOJHVRJHFJVWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-14(2)30-9-8-22-20(13-30)23(19-6-4-5-7-21(19)29-22)25(32)33-15(3)24(31)28-18-11-16(26)10-17(27)12-18/h4-7,10-12,14-15H,8-9,13H2,1-3H3,(H,28,31).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 486.40 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23831739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).