7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one

C25H31N3O3 — CID 23330435

IUPAC7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
SMILESCOc1cccc(CN2CCN(CCCOc3ccc4c(C)cc(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-19-15-25(29)26-24-17-22(7-8-23(19)24)31-14-4-9-27-10-12-28(13-11-27)18-20-5-3-6-21(16-20)30-2/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,26,29)
InChIKeyUUIBZEVSXTXQFL-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.43
Rot. Bonds8

About 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one

7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one (PubChem CID 23330435) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
PubChem CID23330435
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
SMILESCOc1cccc(CN2CCN(CCCOc3ccc4c(C)cc(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-19-15-25(29)26-24-17-22(7-8-23(19)24)31-14-4-9-27-10-12-28(13-11-27)18-20-5-3-6-21(16-20)30-2/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,26,29)
InChIKeyUUIBZEVSXTXQFL-UHFFFAOYSA-N
XLogP3.43
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
The IUPAC name of 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one (CID 23330435) is 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one.
What is the SMILES notation for 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
The canonical SMILES for 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one is COc1cccc(CN2CCN(CCCOc3ccc4c(C)cc(=O)[nH]c4c3)CC2)c1.
What is the InChIKey of 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
The InChIKey is UUIBZEVSXTXQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19-15-25(29)26-24-17-22(7-8-23(19)24)31-14-4-9-27-10-12-28(13-11-27)18-20-5-3-6-21(16-20)30-2/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,26,29).
What are the key properties of 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one?
7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one has a molecular weight of 421.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one is sourced from PubChem (CID 23330435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).