N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide

C41H45ClF2N6O5 — CID 163824578

IUPACN-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C41H45ClF2N6O5/c1-47-22-31(30-20-26(43)4-6-29(30)41(47)54)25-18-33(42)32(37(19-25)55-3)23-49-14-12-28(13-15-49)48(2)40(53)24-10-16-50(17-11-24)36-8-5-27(21-34(36)44)45-35-7-9-38(51)46-39(35)52/h4-6,8,18-22,24,28,35,45H,7,9-17,23H2,1-3H3,(H,46,51,52)
InChIKeyNYIQNVVDCNMRNK-UHFFFAOYSA-N
MW775.30 g/mol
LogP5.70
Rot. Bonds9

About N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide

N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide (PubChem CID 163824578) has the molecular formula C41H45ClF2N6O5 and a molecular weight of 775.30 g/mol. Its IUPAC name is N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide
PubChem CID163824578
Molecular FormulaC41H45ClF2N6O5
Molecular Weight775.30 g/mol
Exact Mass774.31
IUPAC NameN-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C41H45ClF2N6O5/c1-47-22-31(30-20-26(43)4-6-29(30)41(47)54)25-18-33(42)32(37(19-25)55-3)23-49-14-12-28(13-15-49)48(2)40(53)24-10-16-50(17-11-24)36-8-5-27(21-34(36)44)45-35-7-9-38(51)46-39(35)52/h4-6,8,18-22,24,28,35,45H,7,9-17,23H2,1-3H3,(H,46,51,52)
InChIKeyNYIQNVVDCNMRNK-UHFFFAOYSA-N
XLogP5.70
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.30
LogP ≤ 55.70
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'}

Analyze N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide (CID 163824578) is N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide is COc1cc(-c2cn(C)c(=O)c3ccc(F)cc23)cc(Cl)c1CN1CCC(N(C)C(=O)C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is NYIQNVVDCNMRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClF2N6O5/c1-47-22-31(30-20-26(43)4-6-29(30)41(47)54)25-18-33(42)32(37(19-25)55-3)23-49-14-12-28(13-15-49)48(2)40(53)24-10-16-50(17-11-24)36-8-5-27(21-34(36)44)45-35-7-9-38(51)46-39(35)52/h4-6,8,18-22,24,28,35,45H,7,9-17,23H2,1-3H3,(H,46,51,52).
What are the key properties of N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide?
N-[1-[[2-chloro-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 775.30 g/mol, XLogP of 5.70, 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-4-(6-fluoro-2-methyl-1-oxoisoquinolin-4-yl)-6-methoxyphenyl]methyl]piperidin-4-yl]-1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 163824578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).