tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate

C35H40Cl2FN3O4 — CID 118572264

IUPACtert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(C(F)C4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C35H40Cl2FN3O4/c1-21-17-22(2)39-32(44-20-23-9-7-6-8-10-23)27(21)19-41-16-13-25-28(36)18-26(30(37)29(25)33(41)42)31(38)24-11-14-40(15-12-24)34(43)45-35(3,4)5/h6-10,17-18,24,31H,11-16,19-20H2,1-5H3
InChIKeyJNIOQDHKOREGMD-UHFFFAOYSA-N
MW656.63 g/mol
LogP8.44
Rot. Bonds7

About tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate

tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate (PubChem CID 118572264) has the molecular formula C35H40Cl2FN3O4 and a molecular weight of 656.63 g/mol. Its IUPAC name is tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate
PubChem CID118572264
Molecular FormulaC35H40Cl2FN3O4
Molecular Weight656.63 g/mol
Exact Mass655.24
IUPAC Nametert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(C(F)C4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C35H40Cl2FN3O4/c1-21-17-22(2)39-32(44-20-23-9-7-6-8-10-23)27(21)19-41-16-13-25-28(36)18-26(30(37)29(25)33(41)42)31(38)24-11-14-40(15-12-24)34(43)45-35(3,4)5/h6-10,17-18,24,31H,11-16,19-20H2,1-5H3
InChIKeyJNIOQDHKOREGMD-UHFFFAOYSA-N
XLogP8.44
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.63
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate (CID 118572264) is tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate is Cc1cc(C)c(CN2CCc3c(Cl)cc(C(F)C4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3C2=O)c(OCc2ccccc2)n1.
What is the InChIKey of tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate?
The InChIKey is JNIOQDHKOREGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40Cl2FN3O4/c1-21-17-22(2)39-32(44-20-23-9-7-6-8-10-23)27(21)19-41-16-13-25-28(36)18-26(30(37)29(25)33(41)42)31(38)24-11-14-40(15-12-24)34(43)45-35(3,4)5/h6-10,17-18,24,31H,11-16,19-20H2,1-5H3.
What are the key properties of tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate has a molecular weight of 656.63 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-fluoromethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118572264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).