tert-butyl N-[(1S)-5-[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]pentyl]carbamate

C44H51BrN6O3S — CID 176629169

About tert-butyl N-[(1S)-5-[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]pentyl]carbamate

tert-butyl N-[(1S)-5-[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]pentyl]carbamate (PubChem CID 176629169) has the molecular formula C44H51BrN6O3S and a molecular weight of 823.90 g/mol. Its IUPAC name is tert-butyl N-[(1S)-5-[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]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-5-[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]pentyl]carbamate
• PubChem CID: 176629169
• Molecular Formula: C44H51BrN6O3S
• Molecular Weight: 823.90 g/mol
• Exact Mass: 822.29
• IUPAC Name: tert-butyl N-[(1S)-5-[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]pentyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@H](CCCCN2CCC(c3ccc4c(c3)n(C3CCCC3)c3nc(=O)c5c(Br)cccc5n43)CC2)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C44H51BrN6O3S/c1-28-40(55-27-46-28)31-17-15-30(16-18-31)35(47-43(53)54-44(2,3)4)13-7-8-23-49-24-21-29(22-25-49)32-19-20-36-38(26-32)50(33-10-5-6-11-33)42-48-41(52)39-34(45)12-9-14-37(39)51(36)42/h9,12,14-20,26-27,29,33,35H,5-8,10-11,13,21-25H2,1-4H3,(H,47,53)/t35-/m0/s1
• InChIKey: FNGHVSPUEYXNNX-DHUJRADRSA-N
• XLogP: 10.73
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.90
LogP ≤ 5	10.73
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)-5-[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]pentyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-5-[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]pentyl]carbamate (CID 176629169) is tert-butyl N-[(1S)-5-[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]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-5-[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]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-5-[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]pentyl]carbamate is Cc1ncsc1-c1ccc([C@H](CCCCN2CCC(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)-5-[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]pentyl]carbamate?

The InChIKey is FNGHVSPUEYXNNX-DHUJRADRSA-N. The full InChI is InChI=1S/C44H51BrN6O3S/c1-28-40(55-27-46-28)31-17-15-30(16-18-31)35(47-43(53)54-44(2,3)4)13-7-8-23-49-24-21-29(22-25-49)32-19-20-36-38(26-32)50(33-10-5-6-11-33)42-48-41(52)39-34(45)12-9-14-37(39)51(36)42/h9,12,14-20,26-27,29,33,35H,5-8,10-11,13,21-25H2,1-4H3,(H,47,53)/t35-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-5-[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]pentyl]carbamate?

tert-butyl N-[(1S)-5-[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]pentyl]carbamate has a molecular weight of 823.90 g/mol, XLogP of 10.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-5-[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]pentyl]carbamate is sourced from PubChem (CID 176629169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).