tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate

C30H42N6O4 — CID 56646046

IUPACtert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cccc(C#N)c3)c2=O)CC1
InChIInChI=1S/C30H42N6O4/c1-30(2,3)40-29(39)33-15-11-22(12-16-33)9-5-14-35-27(37)18-26(34-13-6-10-25(32)21-34)36(28(35)38)20-24-8-4-7-23(17-24)19-31/h4,7-8,17-18,22,25H,5-6,9-16,20-21,32H2,1-3H3/t25-/m1/s1
InChIKeyCIZVMGMXGICWOW-RUZDIDTESA-N
MW550.70 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 56646046) has the molecular formula C30H42N6O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate
PubChem CID56646046
Molecular FormulaC30H42N6O4
Molecular Weight550.70 g/mol
Exact Mass550.33
IUPAC Nametert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cccc(C#N)c3)c2=O)CC1
InChIInChI=1S/C30H42N6O4/c1-30(2,3)40-29(39)33-15-11-22(12-16-33)9-5-14-35-27(37)18-26(34-13-6-10-25(32)21-34)36(28(35)38)20-24-8-4-7-23(17-24)19-31/h4,7-8,17-18,22,25H,5-6,9-16,20-21,32H2,1-3H3/t25-/m1/s1
InChIKeyCIZVMGMXGICWOW-RUZDIDTESA-N
XLogP3.28
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
CID 141182440
3-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butyl]pyrimidin-1-yl]methyl]benzonitrile
CID 56646045
tert-butyl 4-[[1-[(3-cyanophenyl)methyl]-2-sulfanylidene-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 56639743
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 16658243
tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043304
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[(3-cyanophenyl)methyl]amino]piperidine-1-carboxylate
CID 121422691
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163506
tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
CID 163995788
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate (CID 56646046) is tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cccc(C#N)c3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is CIZVMGMXGICWOW-RUZDIDTESA-N. The full InChI is InChI=1S/C30H42N6O4/c1-30(2,3)40-29(39)33-15-11-22(12-16-33)9-5-14-35-27(37)18-26(34-13-6-10-25(32)21-34)36(28(35)38)20-24-8-4-7-23(17-24)19-31/h4,7-8,17-18,22,25H,5-6,9-16,20-21,32H2,1-3H3/t25-/m1/s1.
What are the key properties of tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-cyanophenyl)methyl]-2,6-dioxopyrimidin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 56646046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).