7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

C22H29N5O3 — CID 15005612

IUPAC7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESCC(C)CN1CCN(C(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1
InChIInChI=1S/C22H29N5O3/c1-15(2)14-26-7-9-27(10-8-26)20(28)4-3-11-30-17-5-6-18-16(12-17)13-19-21(23-18)25-22(29)24-19/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H2,23,24,25,29)
InChIKeyRZJZOCXUKKUZIW-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.36
Rot. Bonds7

About 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 15005612) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID15005612
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESCC(C)CN1CCN(C(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1
InChIInChI=1S/C22H29N5O3/c1-15(2)14-26-7-9-27(10-8-26)20(28)4-3-11-30-17-5-6-18-16(12-17)13-19-21(23-18)25-22(29)24-19/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H2,23,24,25,29)
InChIKeyRZJZOCXUKKUZIW-UHFFFAOYSA-N
XLogP2.36
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.36
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-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 15005612) is 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is CC(C)CN1CCN(C(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1.
What is the InChIKey of 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is RZJZOCXUKKUZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15(2)14-26-7-9-27(10-8-26)20(28)4-3-11-30-17-5-6-18-16(12-17)13-19-21(23-18)25-22(29)24-19/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H2,23,24,25,29).
What are the key properties of 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 411.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2-methylpropyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 15005612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).