[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C25H27N3O3 — CID 23773653

IUPAC[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCCN1CCc2nc3ccccc3c(C(=O)OCC(=O)NCc3ccccc3)c2C1
InChIInChI=1S/C25H27N3O3/c1-2-13-28-14-12-22-20(16-28)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)26-15-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,26,29)
InChIKeyKFJYBDSEQOLRJI-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.48
Rot. Bonds7

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

[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23773653) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23773653
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCCN1CCc2nc3ccccc3c(C(=O)OCC(=O)NCc3ccccc3)c2C1
InChIInChI=1S/C25H27N3O3/c1-2-13-28-14-12-22-20(16-28)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)26-15-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,26,29)
InChIKeyKFJYBDSEQOLRJI-UHFFFAOYSA-N
XLogP3.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23773653) is [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCCN1CCc2nc3ccccc3c(C(=O)OCC(=O)NCc3ccccc3)c2C1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is KFJYBDSEQOLRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-13-28-14-12-22-20(16-28)24(19-10-6-7-11-21(19)27-22)25(30)31-17-23(29)26-15-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3,(H,26,29).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23773653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).