7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C26H31N5O2 — CID 56598478

IUPAC7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4cncc5ccccc45)CC3)nc2N1
InChIInChI=1S/C26H31N5O2/c32-24-10-8-20-9-11-25(29-26(20)28-24)33-17-4-3-12-30-13-5-14-31(16-15-30)23-19-27-18-21-6-1-2-7-22(21)23/h1-2,6-7,9,11,18-19H,3-5,8,10,12-17H2,(H,28,29,32)
InChIKeyXYPWUBTYMLARDP-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.89
Rot. Bonds7

About 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 56598478) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID56598478
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCCN(c4cncc5ccccc45)CC3)nc2N1
InChIInChI=1S/C26H31N5O2/c32-24-10-8-20-9-11-25(29-26(20)28-24)33-17-4-3-12-30-13-5-14-31(16-15-30)23-19-27-18-21-6-1-2-7-22(21)23/h1-2,6-7,9,11,18-19H,3-5,8,10,12-17H2,(H,28,29,32)
InChIKeyXYPWUBTYMLARDP-UHFFFAOYSA-N
XLogP3.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-isoquinolin-4-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 11683437
7-[4-(4-quinazolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 56598477
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073818
7-[4-[4-(5-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073716
7-[4-[4-(2-oxo-1,3-dihydroinden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073630
7-[4-[4-[2-(2-hydroxyethoxy)quinolin-8-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073526
7-[4-[4-[7-(2-methoxyethoxy)naphthalen-1-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073741
7-[4-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073481
7-[4-[4-(2,1,3-benzoxadiazol-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 69419353
7-[4-[4-(2,2-dimethyl-3-oxo-1H-inden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073518
7-[3-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073475
7-[4-[4-(3-ethylphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073663

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 56598478) is 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2ccc(OCCCCN3CCCN(c4cncc5ccccc45)CC3)nc2N1.
What is the InChIKey of 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is XYPWUBTYMLARDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c32-24-10-8-20-9-11-25(29-26(20)28-24)33-17-4-3-12-30-13-5-14-31(16-15-30)23-19-27-18-21-6-1-2-7-22(21)23/h1-2,6-7,9,11,18-19H,3-5,8,10,12-17H2,(H,28,29,32).
What are the key properties of 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 56598478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).