tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate

C45H53BrN6O3S — CID 176629086

About tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate

tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate (PubChem CID 176629086) has the molecular formula C45H53BrN6O3S and a molecular weight of 837.93 g/mol. Its IUPAC name is tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate
• PubChem CID: 176629086
• Molecular Formula: C45H53BrN6O3S
• Molecular Weight: 837.93 g/mol
• Exact Mass: 836.31
• IUPAC Name: tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](CCCCCN2CCC(c3ccc4c(c3)n(C3CCCC3)c3nc(=O)c5c(Br)cccc5n43)CC2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C45H53BrN6O3S/c1-29-41(56-28-47-29)32-18-16-31(17-19-32)36(48-44(54)55-45(2,3)4)14-6-5-9-24-50-25-22-30(23-26-50)33-20-21-37-39(27-33)51(34-11-7-8-12-34)43-49-42(53)40-35(46)13-10-15-38(40)52(37)43/h10,13,15-21,27-28,30,34,36H,5-9,11-12,14,22-26H2,1-4H3,(H,48,54)/t36-/m0/s1
• InChIKey: LPSHCCWKWYFVLV-BHVANESWSA-N
• XLogP: 11.12
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.93
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate (CID 176629086) is tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate is Cc1ncsc1-c1ccc([C@H](CCCCCN2CCC(c3ccc4c(c3)n(C3CCCC3)c3nc(=O)c5c(Br)cccc5n43)CC2)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate?

The InChIKey is LPSHCCWKWYFVLV-BHVANESWSA-N. The full InChI is InChI=1S/C45H53BrN6O3S/c1-29-41(56-28-47-29)32-18-16-31(17-19-32)36(48-44(54)55-45(2,3)4)14-6-5-9-24-50-25-22-30(23-26-50)33-20-21-37-39(27-33)51(34-11-7-8-12-34)43-49-42(53)40-35(46)13-10-15-38(40)52(37)43/h10,13,15-21,27-28,30,34,36H,5-9,11-12,14,22-26H2,1-4H3,(H,48,54)/t36-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate?

tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate has a molecular weight of 837.93 g/mol, XLogP of 11.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate is sourced from PubChem (CID 176629086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).