7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

C26H29N5O3 — CID 15005636

IUPAC7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N5O3/c32-24(31-13-11-30(12-14-31)18-19-6-2-1-3-7-19)8-4-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h1-3,6-7,9-10,16-17H,4-5,8,11-15,18H2,(H2,27,28,29,33)
InChIKeyQFDCJXWKVLYHPR-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.30
Rot. Bonds8

About 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005636) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005636
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N5O3/c32-24(31-13-11-30(12-14-31)18-19-6-2-1-3-7-19)8-4-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h1-3,6-7,9-10,16-17H,4-5,8,11-15,18H2,(H2,27,28,29,33)
InChIKeyQFDCJXWKVLYHPR-UHFFFAOYSA-N
XLogP3.30
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005636) is 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is QFDCJXWKVLYHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-24(31-13-11-30(12-14-31)18-19-6-2-1-3-7-19)8-4-5-15-34-21-9-10-22-20(16-21)17-23-25(27-22)29-26(33)28-23/h1-3,6-7,9-10,16-17H,4-5,8,11-15,18H2,(H2,27,28,29,33).
What are the key properties of 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-benzylpiperazin-1-yl)-5-oxopentoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).