tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate

C28H40N6O4 — CID 177160946

IUPACtert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C28H40N6O4/c1-28(2,3)38-27(37)33-15-13-32(14-16-33)18-19-5-7-20(8-6-19)21-9-10-22-23(17-21)31(4)30-25(22)34-12-11-24(35)29-26(34)36/h9-10,17,19-20H,5-8,11-16,18H2,1-4H3,(H,29,35,36)
InChIKeyVBQRLHDOGNNVPW-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 177160946) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
PubChem CID177160946
Molecular FormulaC28H40N6O4
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Nametert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21
InChIInChI=1S/C28H40N6O4/c1-28(2,3)38-27(37)33-15-13-32(14-16-33)18-19-5-7-20(8-6-19)21-9-10-22-23(17-21)31(4)30-25(22)34-12-11-24(35)29-26(34)36/h9-10,17,19-20H,5-8,11-16,18H2,1-4H3,(H,29,35,36)
InChIKeyVBQRLHDOGNNVPW-UHFFFAOYSA-N
XLogP3.85
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172590089
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 170749549
tert-butyl 6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171565372
methoxymethane;1-[1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166116682
2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid
CID 156506037
tert-butyl 4-[[(3R)-1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]pyrrolidin-3-yl]methyl]piperazine-1-carboxylate
CID 171774159
1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565712
[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]cyclohexyl] 4-aminopiperidine-1-carboxylate
CID 172590171
1-[1-methyl-6-(1-propan-2-ylpyrrolidin-3-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166116668
tert-butyl N-[1-[3-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 170639524
2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid
CID 156505877

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate (CID 177160946) is tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCC(CN4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc21.
What is the InChIKey of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
The InChIKey is VBQRLHDOGNNVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-28(2,3)38-27(37)33-15-13-32(14-16-33)18-19-5-7-20(8-6-19)21-9-10-22-23(17-21)31(4)30-25(22)34-12-11-24(35)29-26(34)36/h9-10,17,19-20H,5-8,11-16,18H2,1-4H3,(H,29,35,36).
What are the key properties of tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 524.67 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 177160946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).