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

C26H31N5O2 — CID 126689144

IUPAC3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIInChI=1S/C26H31N5O2/c1-18(2)31-25-21-15-19(7-9-22(21)27-17-23(25)29(3)26(31)32)20-8-10-24(28-16-20)33-14-6-13-30-11-4-5-12-30/h7-10,15-18H,4-6,11-14H2,1-3H3
InChIKeyDOGAIAZHLPAWOB-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.40
Rot. Bonds7

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

3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 126689144) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
PubChem CID126689144
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21
InChIInChI=1S/C26H31N5O2/c1-18(2)31-25-21-15-19(7-9-22(21)27-17-23(25)29(3)26(31)32)20-8-10-24(28-16-20)33-14-6-13-30-11-4-5-12-30/h7-10,15-18H,4-6,11-14H2,1-3H3
InChIKeyDOGAIAZHLPAWOB-UHFFFAOYSA-N
XLogP4.40
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
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 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 126689144) is 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCC5)nc4)cc3c21.
What is the InChIKey of 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is DOGAIAZHLPAWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18(2)31-25-21-15-19(7-9-22(21)27-17-23(25)29(3)26(31)32)20-8-10-24(28-16-20)33-14-6-13-30-11-4-5-12-30/h7-10,15-18H,4-6,11-14H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 445.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-8-[6-(3-pyrrolidin-1-ylpropoxy)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 126689144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).