tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate

C24H34N4O4 — CID 171844058

IUPACtert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCCCNC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C24H34N4O4/c1-24(2,3)32-23(31)27-13-10-16(11-14-27)17-8-9-18-20(15-17)26(4)22(30)28(18)19-7-5-6-12-25-21(19)29/h8-9,15-16,19H,5-7,10-14H2,1-4H3,(H,25,29)
InChIKeyLUVAILHONWIWMO-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 171844058) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID171844058
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nametert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCn1c(=O)n(C2CCCCNC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C24H34N4O4/c1-24(2,3)32-23(31)27-13-10-16(11-14-27)17-8-9-18-20(15-17)26(4)22(30)28(18)19-7-5-6-12-25-21(19)29/h8-9,15-16,19H,5-7,10-14H2,1-4H3,(H,25,29)
InChIKeyLUVAILHONWIWMO-UHFFFAOYSA-N
XLogP3.30
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 172592486
tert-butyl 6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 176911941
tert-butyl 6-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]propoxy]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166118456
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525
tert-butyl 4-(2-amino-1-cyclohexylindol-6-yl)piperidine-1-carboxylate
CID 139447760
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 164567017
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 146598368
methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate
CID 118378615
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate (CID 171844058) is tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate is Cn1c(=O)n(C2CCCCNC2=O)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is LUVAILHONWIWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-24(2,3)32-23(31)27-13-10-16(11-14-27)17-8-9-18-20(15-17)26(4)22(30)28(18)19-7-5-6-12-25-21(19)29/h8-9,15-16,19H,5-7,10-14H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171844058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).