N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide

C42H46ClF3N6O5 — CID 164719815

IUPACN-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H46ClF3N6O5/c1-49-23-31(29-6-4-5-7-30(29)41(49)56)26-20-34(43)32(37(21-26)57-3)24-51-16-14-28(15-17-51)50(2)40(55)25-12-18-52(19-13-25)36-10-8-27(22-33(36)42(44,45)46)47-35-9-11-38(53)48-39(35)54/h4-8,10,20-23,25,28,35,47H,9,11-19,24H2,1-3H3,(H,48,53,54)
InChIKeyDDTYVLDISAXEJT-UHFFFAOYSA-N
MW807.31 g/mol
LogP6.44
Rot. Bonds9

About N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide

N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 164719815) has the molecular formula C42H46ClF3N6O5 and a molecular weight of 807.31 g/mol. Its IUPAC name is N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide
PubChem CID164719815
Molecular FormulaC42H46ClF3N6O5
Molecular Weight807.31 g/mol
Exact Mass806.32
IUPAC NameN-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C42H46ClF3N6O5/c1-49-23-31(29-6-4-5-7-30(29)41(49)56)26-20-34(43)32(37(21-26)57-3)24-51-16-14-28(15-17-51)50(2)40(55)25-12-18-52(19-13-25)36-10-8-27(22-33(36)42(44,45)46)47-35-9-11-38(53)48-39(35)54/h4-8,10,20-23,25,28,35,47H,9,11-19,24H2,1-3H3,(H,48,53,54)
InChIKeyDDTYVLDISAXEJT-UHFFFAOYSA-N
XLogP6.44
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.31
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide (CID 164719815) is N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is DDTYVLDISAXEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClF3N6O5/c1-49-23-31(29-6-4-5-7-30(29)41(49)56)26-20-34(43)32(37(21-26)57-3)24-51-16-14-28(15-17-51)50(2)40(55)25-12-18-52(19-13-25)36-10-8-27(22-33(36)42(44,45)46)47-35-9-11-38(53)48-39(35)54/h4-8,10,20-23,25,28,35,47H,9,11-19,24H2,1-3H3,(H,48,53,54).
What are the key properties of N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide?
N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 807.31 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 164719815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).