5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine

C44H44ClIN7O3P — CID 168969554

IUPAC5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine
SMILESCN1Cc2ccccc2CC1CN1CCOCC1.Cc1c(C(=O)N(Cc2ccccc2C#N)c2ccc3c(cnn3PI)c2)cc(-c2cc(Cl)ccc2C=O)n1C
InChIInChI=1S/C29H22ClIN5O2P.C15H22N2O/c1-18-25(13-28(34(18)2)26-12-23(30)8-7-21(26)17-37)29(38)35(16-20-6-4-3-5-19(20)14-32)24-9-10-27-22(11-24)15-33-36(27)39-31;1-16-11-14-5-3-2-4-13(14)10-15(16)12-17-6-8-18-9-7-17/h3-13,15,17,39H,16H2,1-2H3;2-5,15H,6-12H2,1H3
InChIKeyYICDXYFLUMNZIT-UHFFFAOYSA-N
MW912.21 g/mol
LogP8.70
Rot. Bonds9

About 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine

5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine (PubChem CID 168969554) has the molecular formula C44H44ClIN7O3P and a molecular weight of 912.21 g/mol. Its IUPAC name is 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine.

Molecular Properties

Compound Name5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine
PubChem CID168969554
Molecular FormulaC44H44ClIN7O3P
Molecular Weight912.21 g/mol
Exact Mass911.20
IUPAC Name5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine
SMILESCN1Cc2ccccc2CC1CN1CCOCC1.Cc1c(C(=O)N(Cc2ccccc2C#N)c2ccc3c(cnn3PI)c2)cc(-c2cc(Cl)ccc2C=O)n1C
InChIInChI=1S/C29H22ClIN5O2P.C15H22N2O/c1-18-25(13-28(34(18)2)26-12-23(30)8-7-21(26)17-37)29(38)35(16-20-6-4-3-5-19(20)14-32)24-9-10-27-22(11-24)15-33-36(27)39-31;1-16-11-14-5-3-2-4-13(14)10-15(16)12-17-6-8-18-9-7-17/h3-13,15,17,39H,16H2,1-2H3;2-5,15H,6-12H2,1H3
InChIKeyYICDXYFLUMNZIT-UHFFFAOYSA-N
XLogP8.70
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.21
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine?
The IUPAC name of 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine (CID 168969554) is 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine.
What is the SMILES notation for 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine?
The canonical SMILES for 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine is CN1Cc2ccccc2CC1CN1CCOCC1.Cc1c(C(=O)N(Cc2ccccc2C#N)c2ccc3c(cnn3PI)c2)cc(-c2cc(Cl)ccc2C=O)n1C.
What is the InChIKey of 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine?
The InChIKey is YICDXYFLUMNZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClIN5O2P.C15H22N2O/c1-18-25(13-28(34(18)2)26-12-23(30)8-7-21(26)17-37)29(38)35(16-20-6-4-3-5-19(20)14-32)24-9-10-27-22(11-24)15-33-36(27)39-31;1-16-11-14-5-3-2-4-13(14)10-15(16)12-17-6-8-18-9-7-17/h3-13,15,17,39H,16H2,1-2H3;2-5,15H,6-12H2,1H3.
What are the key properties of 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine?
5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine has a molecular weight of 912.21 g/mol, XLogP of 8.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-formylphenyl)-N-[(2-cyanophenyl)methyl]-N-(1-iodophosphanylindazol-5-yl)-1,2-dimethylpyrrole-3-carboxamide;4-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]morpholine is sourced from PubChem (CID 168969554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).