4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione

C44H45ClF3N5O4 — CID 165061115

IUPAC4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4C(F)(F)F)CC3)cccc2C1
InChIInChI=1S/C44H45ClF3N5O4/c1-51-24-35(33-21-49-22-34(33)43(51)56)29-17-38(45)36(42(18-29)57-2)25-52-13-12-32-27(4-3-5-28(32)23-52)16-26-10-14-53(15-11-26)40-9-6-30(19-37(40)44(46,47)48)50-39-8-7-31(54)20-41(39)55/h3-6,9,17-19,21,24,26,39,50H,7-8,10-16,20,22-23,25H2,1-2H3
InChIKeyAWYBZYSXAJUFLG-UHFFFAOYSA-N
MW800.32 g/mol
LogP7.79
Rot. Bonds9

About 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione

4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione (PubChem CID 165061115) has the molecular formula C44H45ClF3N5O4 and a molecular weight of 800.32 g/mol. Its IUPAC name is 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione
PubChem CID165061115
Molecular FormulaC44H45ClF3N5O4
Molecular Weight800.32 g/mol
Exact Mass799.31
IUPAC Name4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4C(F)(F)F)CC3)cccc2C1
InChIInChI=1S/C44H45ClF3N5O4/c1-51-24-35(33-21-49-22-34(33)43(51)56)29-17-38(45)36(42(18-29)57-2)25-52-13-12-32-27(4-3-5-28(32)23-52)16-26-10-14-53(15-11-26)40-9-6-30(19-37(40)44(46,47)48)50-39-8-7-31(54)20-41(39)55/h3-6,9,17-19,21,24,26,39,50H,7-8,10-16,20,22-23,25H2,1-2H3
InChIKeyAWYBZYSXAJUFLG-UHFFFAOYSA-N
XLogP7.79
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.32
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione with MolForge

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Related Compounds

CID 157961003
CID 157961003
CID 160887997
CID 160887997
CID 163534101
CID 163534101
CID 163592326
CID 163592326
CID 163986030
CID 163986030
CID 164719722
CID 164719722
CID 164719815
CID 164719815
CID 164720007
CID 164720007
CID 164720260
CID 164720260
CID 164720408
CID 164720408
CID 164720665
CID 164720665
CID 164720677
CID 164720677

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione?
The IUPAC name of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione (CID 165061115) is 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione?
The canonical SMILES for 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione is COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(Cl)c1CN1CCc2c(CC3CCN(c4ccc(NC5CCC(=O)CC5=O)cc4C(F)(F)F)CC3)cccc2C1.
What is the InChIKey of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione?
The InChIKey is AWYBZYSXAJUFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClF3N5O4/c1-51-24-35(33-21-49-22-34(33)43(51)56)29-17-38(45)36(42(18-29)57-2)25-52-13-12-32-27(4-3-5-28(32)23-52)16-26-10-14-53(15-11-26)40-9-6-30(19-37(40)44(46,47)48)50-39-8-7-31(54)20-41(39)55/h3-6,9,17-19,21,24,26,39,50H,7-8,10-16,20,22-23,25H2,1-2H3.
What are the key properties of 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione?
4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione has a molecular weight of 800.32 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[2-[[2-chloro-6-methoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-5-yl]methyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]cyclohexane-1,3-dione is sourced from PubChem (CID 165061115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).