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

C31H31N3O3 — CID 23744704

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1
InChIInChI=1S/C31H31N3O3/c1-20-13-14-21(2)28(17-20)33-30(35)22(3)37-31(36)29-24-11-7-8-12-26(24)32-27-15-16-34(19-25(27)29)18-23-9-5-4-6-10-23/h4-14,17,22H,15-16,18-19H2,1-3H3,(H,33,35)
InChIKeyGCTRFEOPTAAHTO-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.59
Rot. Bonds6

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

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23744704) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23744704
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1
InChIInChI=1S/C31H31N3O3/c1-20-13-14-21(2)28(17-20)33-30(35)22(3)37-31(36)29-24-11-7-8-12-26(24)32-27-15-16-34(19-25(27)29)18-23-9-5-4-6-10-23/h4-14,17,22H,15-16,18-19H2,1-3H3,(H,33,35)
InChIKeyGCTRFEOPTAAHTO-UHFFFAOYSA-N
XLogP5.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23744704) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is GCTRFEOPTAAHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-13-14-21(2)28(17-20)33-30(35)22(3)37-31(36)29-24-11-7-8-12-26(24)32-27-15-16-34(19-25(27)29)18-23-9-5-4-6-10-23/h4-14,17,22H,15-16,18-19H2,1-3H3,(H,33,35).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23744704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).