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

C27H34N4O3 — CID 21073518

IUPAC7-[4-[4-(2,2-dimethyl-3-oxo-1H-inden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC1(C)Cc2cccc(N3CCN(CCCCOc4ccc5c(n4)NC(=O)CC5)CC3)c2C1=O
InChIInChI=1S/C27H34N4O3/c1-27(2)18-20-6-5-7-21(24(20)25(27)33)31-15-13-30(14-16-31)12-3-4-17-34-23-11-9-19-8-10-22(32)28-26(19)29-23/h5-7,9,11H,3-4,8,10,12-18H2,1-2H3,(H,28,29,32)
InChIKeyYDIVLWARPWWDAY-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.71
Rot. Bonds7

About 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

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 (PubChem CID 21073518) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[4-[4-(2,2-dimethyl-3-oxo-1H-inden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID21073518
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name7-[4-[4-(2,2-dimethyl-3-oxo-1H-inden-4-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCC1(C)Cc2cccc(N3CCN(CCCCOc4ccc5c(n4)NC(=O)CC5)CC3)c2C1=O
InChIInChI=1S/C27H34N4O3/c1-27(2)18-20-6-5-7-21(24(20)25(27)33)31-15-13-30(14-16-31)12-3-4-17-34-23-11-9-19-8-10-22(32)28-26(19)29-23/h5-7,9,11H,3-4,8,10,12-18H2,1-2H3,(H,28,29,32)
InChIKeyYDIVLWARPWWDAY-UHFFFAOYSA-N
XLogP3.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.71
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-(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-(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-(5-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073716
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 21073818
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-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-[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
7-[4-(4-isoquinolin-4-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 11683437
7-[4-(4-isoquinolin-4-yl-1,4-diazepan-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 56598478
9-[4-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]butoxy]-3,4,5,6-tetrahydro-1H-pyrido[2,3-d][1,3]diazocin-2-one
CID 143300653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2cccc(N3CCN(CCCCOc4ccc5c(n4)NC(=O)CC5)CC3)c2C1=O.
What is the InChIKey of 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?
The InChIKey is YDIVLWARPWWDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-27(2)18-20-6-5-7-21(24(20)25(27)33)31-15-13-30(14-16-31)12-3-4-17-34-23-11-9-19-8-10-22(32)28-26(19)29-23/h5-7,9,11H,3-4,8,10,12-18H2,1-2H3,(H,28,29,32).
What are the key properties of 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?
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 has a molecular weight of 462.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21073518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).