[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C26H28N4O4 — CID 23774140

IUPAC[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCC(OC(=O)c1c2c(nc3ccccc13)CCN(C)C2)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H28N4O4/c1-4-23(25(32)28-18-11-9-17(10-12-18)27-16(2)31)34-26(33)24-19-7-5-6-8-21(19)29-22-13-14-30(3)15-20(22)24/h5-12,23H,4,13-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyPBHSSIAUFQKQMU-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.76
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23774140) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23774140
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCC(OC(=O)c1c2c(nc3ccccc13)CCN(C)C2)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C26H28N4O4/c1-4-23(25(32)28-18-11-9-17(10-12-18)27-16(2)31)34-26(33)24-19-7-5-6-8-21(19)29-22-13-14-30(3)15-20(22)24/h5-12,23H,4,13-15H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyPBHSSIAUFQKQMU-UHFFFAOYSA-N
XLogP3.76
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888311
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860134
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888312
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972226
[1-(2-methylanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860465
[1-(2-bromoanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23803265
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972316
(2-anilino-2-oxoethyl) 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915561
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23745089
[(2R)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 1316810
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23832016
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23774140) is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCC(OC(=O)c1c2c(nc3ccccc13)CCN(C)C2)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is PBHSSIAUFQKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-23(25(32)28-18-11-9-17(10-12-18)27-16(2)31)34-26(33)24-19-7-5-6-8-21(19)29-22-13-14-30(3)15-20(22)24/h5-12,23H,4,13-15H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23774140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).