1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

C27H31N5O3 — CID 118502938

IUPAC1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(C2CC(O)C2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21
InChIInChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)34)20-14-21(33)15-20)19-6-8-25(29-16-19)35-12-4-11-31-9-2-3-10-31/h5-8,13,16-17,20-21,33H,2-4,9-12,14-15H2,1H3
InChIKeyUSWRLFCEADLRGY-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.51
Rot. Bonds7

About 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118502938) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
PubChem CID118502938
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(C2CC(O)C2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21
InChIInChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)34)20-14-21(33)15-20)19-6-8-25(29-16-19)35-12-4-11-31-9-2-3-10-31/h5-8,13,16-17,20-21,33H,2-4,9-12,14-15H2,1H3
InChIKeyUSWRLFCEADLRGY-UHFFFAOYSA-N
XLogP3.51
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118502938) is 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n(C2CC(O)C2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21.
What is the InChIKey of 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is USWRLFCEADLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)34)20-14-21(33)15-20)19-6-8-25(29-16-19)35-12-4-11-31-9-2-3-10-31/h5-8,13,16-17,20-21,33H,2-4,9-12,14-15H2,1H3.
What are the key properties of 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxycyclobutyl)-3-methyl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118502938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).