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

C25H33N5O3 — CID 5487415

IUPAC7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H33N5O3/c31-23(30-12-10-29(11-13-30)17-18-5-2-1-3-6-18)7-4-14-33-20-8-9-21-19(15-20)16-22-24(26-21)28-25(32)27-22/h8-9,15-16,18H,1-7,10-14,17H2,(H2,26,27,28,32)
InChIKeyKODNKGAUSNMURM-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.29
Rot. Bonds7

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

7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (PubChem CID 5487415) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
PubChem CID5487415
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILESO=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C25H33N5O3/c31-23(30-12-10-29(11-13-30)17-18-5-2-1-3-6-18)7-4-14-33-20-8-9-21-19(15-20)16-22-24(26-21)28-25(32)27-22/h8-9,15-16,18H,1-7,10-14,17H2,(H2,26,27,28,32)
InChIKeyKODNKGAUSNMURM-UHFFFAOYSA-N
XLogP3.29
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.29
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-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The IUPAC name of 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one (CID 5487415) is 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The canonical SMILES for 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
The InChIKey is KODNKGAUSNMURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-23(30-12-10-29(11-13-30)17-18-5-2-1-3-6-18)7-4-14-33-20-8-9-21-19(15-20)16-22-24(26-21)28-25(32)27-22/h8-9,15-16,18H,1-7,10-14,17H2,(H2,26,27,28,32).
What are the key properties of 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one?
7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-4-oxobutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one is sourced from PubChem (CID 5487415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).