3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one

C28H33N5O3 — CID 118498749

IUPAC3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)[nH]c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3nc([C@@H]3CCOC3)c21
InChIInChI=1S/C28H33N5O3/c1-32-27-25(21-10-15-35-18-21)30-23-8-6-19(16-22(23)26(27)31-28(32)34)20-7-9-24(29-17-20)36-14-5-13-33-11-3-2-4-12-33/h6-9,16-17,21H,2-5,10-15,18H2,1H3,(H,31,34)/t21-/m1/s1
InChIKeyLVLDYWZQLBCTBE-OAQYLSRUSA-N
MW487.60 g/mol
LogP4.24
Rot. Bonds7

About 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one

3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one (PubChem CID 118498749) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
PubChem CID118498749
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)[nH]c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3nc([C@@H]3CCOC3)c21
InChIInChI=1S/C28H33N5O3/c1-32-27-25(21-10-15-35-18-21)30-23-8-6-19(16-22(23)26(27)31-28(32)34)20-7-9-24(29-17-20)36-14-5-13-33-11-3-2-4-12-33/h6-9,16-17,21H,2-5,10-15,18H2,1H3,(H,31,34)/t21-/m1/s1
InChIKeyLVLDYWZQLBCTBE-OAQYLSRUSA-N
XLogP4.24
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.24
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 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one (CID 118498749) is 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one is Cn1c(=O)[nH]c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)ccc3nc([C@@H]3CCOC3)c21.
What is the InChIKey of 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is LVLDYWZQLBCTBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-32-27-25(21-10-15-35-18-21)30-23-8-6-19(16-22(23)26(27)31-28(32)34)20-7-9-24(29-17-20)36-14-5-13-33-11-3-2-4-12-33/h6-9,16-17,21H,2-5,10-15,18H2,1H3,(H,31,34)/t21-/m1/s1.
What are the key properties of 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one?
3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 487.60 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3S)-oxolan-3-yl]-8-[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]-1H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118498749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).