8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one

C27H31N5O3 — CID 118523357

IUPAC8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC6)nc5)cc4c32)C1
InChIInChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)33)20-14-21(15-20)34-2)19-6-8-25(29-16-19)35-12-4-11-31-9-3-10-31/h5-8,13,16-17,20-21H,3-4,9-12,14-15H2,1-2H3
InChIKeyHVCFZONVQJFMNR-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.77
Rot. Bonds8

About 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one

8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one (PubChem CID 118523357) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
PubChem CID118523357
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one
SMILESCOC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC6)nc5)cc4c32)C1
InChIInChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)33)20-14-21(15-20)34-2)19-6-8-25(29-16-19)35-12-4-11-31-9-3-10-31/h5-8,13,16-17,20-21H,3-4,9-12,14-15H2,1-2H3
InChIKeyHVCFZONVQJFMNR-UHFFFAOYSA-N
XLogP3.77
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
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 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one (CID 118523357) is 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one is COC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC6)nc5)cc4c32)C1.
What is the InChIKey of 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one?
The InChIKey is HVCFZONVQJFMNR-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)33)20-14-21(15-20)34-2)19-6-8-25(29-16-19)35-12-4-11-31-9-3-10-31/h5-8,13,16-17,20-21H,3-4,9-12,14-15H2,1-2H3.
What are the key properties of 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one?
8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one has a molecular weight of 473.58 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[3-(azetidin-1-yl)propoxy]-3-pyridinyl]-1-(3-methoxycyclobutyl)-3-methylimidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118523357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).