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
SMILESCC(C)(C)OC(=O)N1CCC(CC1)C2=CC3=C(C=C2)N(C(=O)N3C)C4CCCCNC4=O
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
MW442.60 g/mol
LogP2.60
Rot. Bonds4

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 442.60 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 Weight442.60 g/mol
Exact Mass442.26
IUPAC Nametert-butyl 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)C2=CC3=C(C=C2)N(C(=O)N3C)C4CCCCNC4=O
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
XLogP2.60
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity728

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 CC(C)(C)OC(=O)N1CCC(CC1)C2=CC3=C(C=C2)N(C(=O)N3C)C4CCCCNC4=O.
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 442.60 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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).