3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C22H22IN3O2 — CID 135939776

IUPAC3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(I)ccc12
InChIInChI=1S/C22H22IN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,25,27,28)/b24-13+
InChIKeyANQDQWWAMYOUDW-ZMOGYAJESA-N
MW487.34 g/mol
LogP4.57
Rot. Bonds4

About 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939776) has the molecular formula C22H22IN3O2 and a molecular weight of 487.34 g/mol. Its IUPAC name is 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939776
Molecular FormulaC22H22IN3O2
Molecular Weight487.34 g/mol
Exact Mass487.08
IUPAC Name3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(I)ccc12
InChIInChI=1S/C22H22IN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,25,27,28)/b24-13+
InChIKeyANQDQWWAMYOUDW-ZMOGYAJESA-N
XLogP4.57
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione
CID 135566395
(4Z)-6-Anilino-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875719
(4Z)-6-[(4-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875722
(4Z)-6-[(3-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875729
4-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzamide
CID 135875738
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-(phenylamino)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875749
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-[(3-acetylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875752
6-Bromo-4-[(4-piperidin-1-ylmethyl-phenylamino)methylene]-4H-isoquinoline-1,3-dione
CID 135875716
(4Z)-6-[(2-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875720
3-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzonitrile
CID 135875727
4-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzonitrile
CID 135875728
(4Z)-6-[(4-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875730

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939776) is 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(I)ccc12.
What is the InChIKey of 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is ANQDQWWAMYOUDW-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H22IN3O2/c23-16-6-9-18-19(12-16)20(22(28)25-21(18)27)13-24-17-7-4-15(5-8-17)14-26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11,14H2,(H2,25,27,28)/b24-13+.
What are the key properties of 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 487.34 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-iodo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).