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

C27H31N5O3 — CID 118502066

IUPAC1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOC1CC(n2c(=O)[nH]c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1
InChIInChI=1S/C27H31N5O3/c1-34-21-14-20(15-21)32-26-22-13-18(5-7-23(22)28-17-24(26)30-27(32)33)19-6-8-25(29-16-19)35-12-4-11-31-9-2-3-10-31/h5-8,13,16-17,20-21H,2-4,9-12,14-15H2,1H3,(H,30,33)
InChIKeyOPVXIIKFNBQKCN-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.15
Rot. Bonds8

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

1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 118502066) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID118502066
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOC1CC(n2c(=O)[nH]c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1
InChIInChI=1S/C27H31N5O3/c1-34-21-14-20(15-21)32-26-22-13-18(5-7-23(22)28-17-24(26)30-27(32)33)19-6-8-25(29-16-19)35-12-4-11-31-9-2-3-10-31/h5-8,13,16-17,20-21H,2-4,9-12,14-15H2,1H3,(H,30,33)
InChIKeyOPVXIIKFNBQKCN-UHFFFAOYSA-N
XLogP4.15
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one (CID 118502066) is 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one is COC1CC(n2c(=O)[nH]c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1.
What is the InChIKey of 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is OPVXIIKFNBQKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-34-21-14-20(15-21)32-26-22-13-18(5-7-23(22)28-17-24(26)30-27(32)33)19-6-8-25(29-16-19)35-12-4-11-31-9-2-3-10-31/h5-8,13,16-17,20-21H,2-4,9-12,14-15H2,1H3,(H,30,33).
What are the key properties of 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one?
1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 473.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycyclobutyl)-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118502066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).