tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate

C29H43N5O5 — CID 170278400

IUPACtert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc21
InChIInChI=1S/C29H43N5O5/c1-29(2,3)39-28(38)33-16-14-32(15-17-33)22-11-8-20(9-12-22)21-10-13-23-25(19-21)31(5)27(37)34(23)24(7-6-18-35)26(36)30-4/h10,13,18-20,22,24H,6-9,11-12,14-17H2,1-5H3,(H,30,36)
InChIKeyABXLVDOYKHZSOB-UHFFFAOYSA-N
MW541.69 g/mol
LogP3.19
Rot. Bonds7

About tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 170278400) has the molecular formula C29H43N5O5 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate
PubChem CID170278400
Molecular FormulaC29H43N5O5
Molecular Weight541.69 g/mol
Exact Mass541.33
IUPAC Nametert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc21
InChIInChI=1S/C29H43N5O5/c1-29(2,3)39-28(38)33-16-14-32(15-17-33)22-11-8-20(9-12-22)21-10-13-23-25(19-21)31(5)27(37)34(23)24(7-6-18-35)26(36)30-4/h10,13,18-20,22,24H,6-9,11-12,14-17H2,1-5H3,(H,30,36)
InChIKeyABXLVDOYKHZSOB-UHFFFAOYSA-N
XLogP3.19
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]propyl]piperazine-1-carboxylate
CID 156860753
N-methyl-2-[3-methyl-5-[1-(5-methyl-2-propylhexyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 176968655
N-methyl-2-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)-5-oxopentanamide
CID 155574497
N-methyl-2-[3-methyl-2-oxo-4-(4-piperidin-4-ylpiperazin-1-yl)benzimidazol-1-yl]-5-oxopentanamide
CID 170092912
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 4-[3-methyl-2-oxo-1-(2-oxoazepan-3-yl)benzimidazol-5-yl]piperidine-1-carboxylate
CID 171844058
tert-butyl 4-[[1-[7-fluoro-2-[1-(methylamino)-1,5-dioxopentan-2-yl]-3-oxo-1H-isoindol-4-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165137618
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 3-[4-[3-(1,5-dioxopentan-2-yl)-1-methylindazol-6-yl]piperidine-1-carbonyl]azetidine-1-carboxylate
CID 171786679
2-(3,5-dimethyl-2-oxobenzimidazol-1-yl)-5-oxopentanamide
CID 146410787
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
methyl 1,3-dimethyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indole-2-carboxylate
CID 118378615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate (CID 170278400) is tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate is CNC(=O)C(CCC=O)n1c(=O)n(C)c2cc(C3CCC(N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ccc21.
What is the InChIKey of tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is ABXLVDOYKHZSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O5/c1-29(2,3)39-28(38)33-16-14-32(15-17-33)22-11-8-20(9-12-22)21-10-13-23-25(19-21)31(5)27(37)34(23)24(7-6-18-35)26(36)30-4/h10,13,18-20,22,24H,6-9,11-12,14-17H2,1-5H3,(H,30,36).
What are the key properties of tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 541.69 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-methyl-1-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-5-yl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 170278400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).