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

C30H28N4O4 — CID 23744709

IUPAC[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C30H28N4O4/c1-19(29(36)33-25-14-8-6-12-22(25)28(31)35)38-30(37)27-21-11-5-7-13-24(21)32-26-15-16-34(18-23(26)27)17-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3,(H2,31,35)(H,33,36)
InChIKeyUQNACQXHCCYQRR-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.08
Rot. Bonds7

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

[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23744709) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23744709
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C30H28N4O4/c1-19(29(36)33-25-14-8-6-12-22(25)28(31)35)38-30(37)27-21-11-5-7-13-24(21)32-26-15-16-34(18-23(26)27)17-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3,(H2,31,35)(H,33,36)
InChIKeyUQNACQXHCCYQRR-UHFFFAOYSA-N
XLogP4.08
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744706
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744704
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773839
[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-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773927
[1-(2,4-dimethylanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860466
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[2-(2-fluoroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999332
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972226
[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-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744699
2-benzyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 32623849

Frequently Asked Questions

What is the IUPAC name of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23744709) is [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is UQNACQXHCCYQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-19(29(36)33-25-14-8-6-12-22(25)28(31)35)38-30(37)27-21-11-5-7-13-24(21)32-26-15-16-34(18-23(26)27)17-20-9-3-2-4-10-20/h2-14,19H,15-18H2,1H3,(H2,31,35)(H,33,36).
What are the key properties of [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23744709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).