4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile

C26H25N5O3 — CID 46212983

IUPAC4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCc3nc4ccccc4c(C(=O)N4CCOCC4)c3C2)cc1
InChIInChI=1S/C26H25N5O3/c27-15-18-5-7-19(8-6-18)28-16-24(32)31-10-9-23-21(17-31)25(20-3-1-2-4-22(20)29-23)26(33)30-11-13-34-14-12-30/h1-8,28H,9-14,16-17H2
InChIKeyRRKQKSKLELGAQS-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.58
Rot. Bonds4

About 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile

4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile (PubChem CID 46212983) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile
PubChem CID46212983
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCc3nc4ccccc4c(C(=O)N4CCOCC4)c3C2)cc1
InChIInChI=1S/C26H25N5O3/c27-15-18-5-7-19(8-6-18)28-16-24(32)31-10-9-23-21(17-31)25(20-3-1-2-4-22(20)29-23)26(33)30-11-13-34-14-12-30/h1-8,28H,9-14,16-17H2
InChIKeyRRKQKSKLELGAQS-UHFFFAOYSA-N
XLogP2.58
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile (CID 46212983) is 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCc3nc4ccccc4c(C(=O)N4CCOCC4)c3C2)cc1.
What is the InChIKey of 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile?
The InChIKey is RRKQKSKLELGAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-15-18-5-7-19(8-6-18)28-16-24(32)31-10-9-23-21(17-31)25(20-3-1-2-4-22(20)29-23)26(33)30-11-13-34-14-12-30/h1-8,28H,9-14,16-17H2.
What are the key properties of 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile?
4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile has a molecular weight of 455.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[10-(morpholine-4-carbonyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]-2-oxoethyl]amino]benzonitrile is sourced from PubChem (CID 46212983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).