4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one

C22H23IN4O2 — CID 135939833

IUPAC4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)C[C@H](C)N1
InChIInChI=1S/C22H23IN4O2/c1-13-11-27(12-14(2)25-13)17-6-4-16(5-7-17)24-10-20-19-9-15(23)3-8-18(19)21(28)26-22(20)29/h3-10,13-14,25H,11-12H2,1-2H3,(H2,26,28,29)/b24-10+/t13-,14+
InChIKeyVJGBKNPZBQFKIN-WSKZGTOUSA-N
MW502.36 g/mol
LogP3.78
Rot. Bonds3

About 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one

4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one (PubChem CID 135939833) has the molecular formula C22H23IN4O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one
PubChem CID135939833
Molecular FormulaC22H23IN4O2
Molecular Weight502.36 g/mol
Exact Mass502.09
IUPAC Name4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one
SMILESC[C@@H]1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)C[C@H](C)N1
InChIInChI=1S/C22H23IN4O2/c1-13-11-27(12-14(2)25-13)17-6-4-16(5-7-17)24-10-20-19-9-15(23)3-8-18(19)21(28)26-22(20)29/h3-10,13-14,25H,11-12H2,1-2H3,(H2,26,28,29)/b24-10+/t13-,14+
InChIKeyVJGBKNPZBQFKIN-WSKZGTOUSA-N
XLogP3.78
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one?
The IUPAC name of 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one (CID 135939833) is 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one is C[C@@H]1CN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(I)cc34)cc2)C[C@H](C)N1.
What is the InChIKey of 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one?
The InChIKey is VJGBKNPZBQFKIN-WSKZGTOUSA-N. The full InChI is InChI=1S/C22H23IN4O2/c1-13-11-27(12-14(2)25-13)17-6-4-16(5-7-17)24-10-20-19-9-15(23)3-8-18(19)21(28)26-22(20)29/h3-10,13-14,25H,11-12H2,1-2H3,(H2,26,28,29)/b24-10+/t13-,14+.
What are the key properties of 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one?
4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one has a molecular weight of 502.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]iminomethyl]-3-hydroxy-6-iodo-2H-isoquinolin-1-one is sourced from PubChem (CID 135939833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).