1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine

C25H24ClN5O — CID 118668728

IUPAC1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine
SMILES[H]/N=c1\cc(C)c(CNC(=C)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1O
InChIInChI=1S/C25H24ClN5O/c1-15-8-25(27)31(32)17(3)23(15)14-29-16(2)19-6-7-28-22(12-19)10-18-4-5-24-20(9-18)11-21(26)13-30-24/h4-9,11-13,27,29,32H,2,10,14H2,1,3H3/b27-25+
InChIKeyKWJAMRAAHMFRLG-IMVLJIQESA-N
MW445.95 g/mol
LogP4.77
Rot. Bonds6

About 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine

1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine (PubChem CID 118668728) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine.

Molecular Properties

Compound Name1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine
PubChem CID118668728
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine
SMILES[H]/N=c1\cc(C)c(CNC(=C)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1O
InChIInChI=1S/C25H24ClN5O/c1-15-8-25(27)31(32)17(3)23(15)14-29-16(2)19-6-7-28-22(12-19)10-18-4-5-24-20(9-18)11-21(26)13-30-24/h4-9,11-13,27,29,32H,2,10,14H2,1,3H3/b27-25+
InChIKeyKWJAMRAAHMFRLG-IMVLJIQESA-N
XLogP4.77
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine?
The IUPAC name of 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine (CID 118668728) is 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine.
What is the SMILES notation for 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine?
The canonical SMILES for 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine is [H]/N=c1\cc(C)c(CNC(=C)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(C)n1O.
What is the InChIKey of 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine?
The InChIKey is KWJAMRAAHMFRLG-IMVLJIQESA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-15-8-25(27)31(32)17(3)23(15)14-29-16(2)19-6-7-28-22(12-19)10-18-4-5-24-20(9-18)11-21(26)13-30-24/h4-9,11-13,27,29,32H,2,10,14H2,1,3H3/b27-25+.
What are the key properties of 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine?
1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine has a molecular weight of 445.95 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloroquinolin-6-yl)methyl]-4-pyridinyl]-N-[(1-hydroxy-6-imino-2,4-dimethyl-3-pyridinyl)methyl]ethenamine is sourced from PubChem (CID 118668728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).