7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one

C18H25N3O2 — CID 172693991

IUPAC7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
SMILESCN1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
InChIInChI=1S/C18H25N3O2/c1-20-9-11-21(12-10-20)8-2-3-13-23-16-6-4-15-5-7-18(22)19-17(15)14-16/h4-7,14H,2-3,8-13H2,1H3,(H,19,22)
InChIKeyCBMGCSJKLNGKBF-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.93
Rot. Bonds6

About 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one

7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one (PubChem CID 172693991) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
PubChem CID172693991
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
SMILESCN1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1
InChIInChI=1S/C18H25N3O2/c1-20-9-11-21(12-10-20)8-2-3-13-23-16-6-4-15-5-7-18(22)19-17(15)14-16/h4-7,14H,2-3,8-13H2,1H3,(H,19,22)
InChIKeyCBMGCSJKLNGKBF-UHFFFAOYSA-N
XLogP1.93
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
7-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 10812321
7-[4-[4-[2-[(Z)-prop-1-enyl]phenyl]piperazin-1-yl]butoxy]-1H-quinolin-2-one
CID 135231666
ethane;7-pentoxy-1H-quinolin-2-one
CID 144829550
7-[4-[4-(2-ethoxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
CID 66633584
7-[4-[4-(2-propan-2-yloxyphenyl)-1,4-diazepan-1-yl]butoxy]-1H-quinolin-2-one
CID 56599011
7-(5-methylhexoxy)-1H-quinolin-2-one
CID 137474488
2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
CID 126748195
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one;sulfuric acid
CID 66885812
6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole
CID 90742823
7-[5-(hydroxyamino)pentoxy]-1H-quinolin-2-one
CID 118707059
N-methyl-4-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-1-benzothiophene-2-carboxamide
CID 141457591

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one (CID 172693991) is 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one is CN1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.
What is the InChIKey of 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one?
The InChIKey is CBMGCSJKLNGKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20-9-11-21(12-10-20)8-2-3-13-23-16-6-4-15-5-7-18(22)19-17(15)14-16/h4-7,14H,2-3,8-13H2,1H3,(H,19,22).
What are the key properties of 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one?
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one has a molecular weight of 315.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 172693991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).