tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate

C32H39FN6O5 — CID 91001600

IUPACtert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(C(=O)N[C@H]4CN5CCC4CC5)c3)c2=O)CC1
InChIInChI=1S/C32H39FN6O5/c1-32(2,3)44-30(42)35-22-7-9-23(10-8-22)39-29(41)25-16-21(33)17-34-27(25)38(31(39)43)24-6-4-5-20(15-24)28(40)36-26-18-37-13-11-19(26)12-14-37/h4-6,15-17,19,22-23,26H,7-14,18H2,1-3H3,(H,35,42)(H,36,40)/t22?,23?,26-/m0/s1
InChIKeyFJDGNEYORSARJT-JGZAQREWSA-N
MW606.70 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate

tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate (PubChem CID 91001600) has the molecular formula C32H39FN6O5 and a molecular weight of 606.70 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
PubChem CID91001600
Molecular FormulaC32H39FN6O5
Molecular Weight606.70 g/mol
Exact Mass606.30
IUPAC Nametert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(C(=O)N[C@H]4CN5CCC4CC5)c3)c2=O)CC1
InChIInChI=1S/C32H39FN6O5/c1-32(2,3)44-30(42)35-22-7-9-23(10-8-22)39-29(41)25-16-21(33)17-34-27(25)38(31(39)43)24-6-4-5-20(15-24)28(40)36-26-18-37-13-11-19(26)12-14-37/h4-6,15-17,19,22-23,26H,7-14,18H2,1-3H3,(H,35,42)(H,36,40)/t22?,23?,26-/m0/s1
InChIKeyFJDGNEYORSARJT-JGZAQREWSA-N
XLogP3.52
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate with MolForge

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Related Compounds

Tert-butyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433629
3-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1H-quinazoline-2,4-dione
CID 4135295
N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 129626107
US10464919, Example 95
CID 154584590
US10464919, Example 96
CID 154584591
6-[4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 162370431
1,3-dimethyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 25378925
N-(3-fluorophenyl)-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804672
(2R)-11-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804778
3-[5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)pentyl]-1H-quinazoline-2,4-dione
CID 4049928
N-[3-(4-methylpiperazin-1-yl)propyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804378
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxamide
CID 134804480

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate (CID 91001600) is tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(n2c(=O)c3cc(F)cnc3n(-c3cccc(C(=O)N[C@H]4CN5CCC4CC5)c3)c2=O)CC1.
What is the InChIKey of tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
The InChIKey is FJDGNEYORSARJT-JGZAQREWSA-N. The full InChI is InChI=1S/C32H39FN6O5/c1-32(2,3)44-30(42)35-22-7-9-23(10-8-22)39-29(41)25-16-21(33)17-34-27(25)38(31(39)43)24-6-4-5-20(15-24)28(40)36-26-18-37-13-11-19(26)12-14-37/h4-6,15-17,19,22-23,26H,7-14,18H2,1-3H3,(H,35,42)(H,36,40)/t22?,23?,26-/m0/s1.
What are the key properties of tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate has a molecular weight of 606.70 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]carbamate is sourced from PubChem (CID 91001600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).