3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one

C25H29N5O3 — CID 118523376

IUPAC3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCNCCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)cn1
InChIInChI=1S/C25H29N5O3/c1-26-10-4-12-33-23-9-7-18(14-28-23)17-6-8-21-20(13-17)24-22(15-27-21)29(2)25(31)30(24)19-5-3-11-32-16-19/h6-9,13-15,19,26H,3-5,10-12,16H2,1-2H3/t19-/m1/s1
InChIKeyARZGDKFYXFLWNZ-LJQANCHMSA-N
MW447.54 g/mol
LogP3.29
Rot. Bonds7

About 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one

3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118523376) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
PubChem CID118523376
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
SMILESCNCCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)cn1
InChIInChI=1S/C25H29N5O3/c1-26-10-4-12-33-23-9-7-18(14-28-23)17-6-8-21-20(13-17)24-22(15-27-21)29(2)25(31)30(24)19-5-3-11-32-16-19/h6-9,13-15,19,26H,3-5,10-12,16H2,1-2H3/t19-/m1/s1
InChIKeyARZGDKFYXFLWNZ-LJQANCHMSA-N
XLogP3.29
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.29
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 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (CID 118523376) is 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is CNCCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)cn1.
What is the InChIKey of 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is ARZGDKFYXFLWNZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-26-10-4-12-33-23-9-7-18(14-28-23)17-6-8-21-20(13-17)24-22(15-27-21)29(2)25(31)30(24)19-5-3-11-32-16-19/h6-9,13-15,19,26H,3-5,10-12,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 447.54 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[6-[3-(methylamino)propoxy]-3-pyridinyl]-1-[(3R)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118523376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).