6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one

C22H22ClN5O — CID 89370785

IUPAC6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one
SMILESCCc1cc(=O)n(C)c2ccc(C(N)(c3ccc(Cl)nc3)c3cncn3C)cc12
InChIInChI=1S/C22H22ClN5O/c1-4-14-9-21(29)28(3)18-7-5-15(10-17(14)18)22(24,19-12-25-13-27(19)2)16-6-8-20(23)26-11-16/h5-13H,4,24H2,1-3H3
InChIKeyNMBRLRSSSWMYIT-UHFFFAOYSA-N
MW407.91 g/mol
LogP3.13
Rot. Bonds4

About 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one

6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one (PubChem CID 89370785) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one.

Molecular Properties

Compound Name6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one
PubChem CID89370785
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one
SMILESCCc1cc(=O)n(C)c2ccc(C(N)(c3ccc(Cl)nc3)c3cncn3C)cc12
InChIInChI=1S/C22H22ClN5O/c1-4-14-9-21(29)28(3)18-7-5-15(10-17(14)18)22(24,19-12-25-13-27(19)2)16-6-8-20(23)26-11-16/h5-13H,4,24H2,1-3H3
InChIKeyNMBRLRSSSWMYIT-UHFFFAOYSA-N
XLogP3.13
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one?
The IUPAC name of 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one (CID 89370785) is 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one.
What is the SMILES notation for 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one?
The canonical SMILES for 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one is CCc1cc(=O)n(C)c2ccc(C(N)(c3ccc(Cl)nc3)c3cncn3C)cc12.
What is the InChIKey of 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one?
The InChIKey is NMBRLRSSSWMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-4-14-9-21(29)28(3)18-7-5-15(10-17(14)18)22(24,19-12-25-13-27(19)2)16-6-8-20(23)26-11-16/h5-13H,4,24H2,1-3H3.
What are the key properties of 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one?
6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one has a molecular weight of 407.91 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(6-chloro-3-pyridinyl)-(3-methylimidazol-4-yl)methyl]-4-ethyl-1-methylquinolin-2-one is sourced from PubChem (CID 89370785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).