6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide

C45H46Br2N4O2 — CID 3607005

About 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide

6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide (PubChem CID 3607005) has the molecular formula C45H46Br2N4O2 and a molecular weight of 834.70 g/mol. Its IUPAC name is 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
• PubChem CID: 3607005
• Molecular Formula: C45H46Br2N4O2
• Molecular Weight: 834.70 g/mol
• Exact Mass: 832.20
• IUPAC Name: 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide
• SMILES: CC(C)(CNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)CNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12
• InChI: InChI=1S/C45H46Br2N4O2/c1-43(2,3)29-13-9-27(10-14-29)39-23-35(33-21-31(46)17-19-37(33)50-39)41(52)48-25-45(7,8)26-49-42(53)36-24-40(51-38-20-18-32(47)22-34(36)38)28-11-15-30(16-12-28)44(4,5)6/h9-24H,25-26H2,1-8H3,(H,48,52)(H,49,53)
• InChIKey: HTCKSXHGYZBLHO-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.70
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?

The IUPAC name of 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide (CID 3607005) is 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?

The canonical SMILES for 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide is CC(C)(CNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12)CNC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?

The InChIKey is HTCKSXHGYZBLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46Br2N4O2/c1-43(2,3)29-13-9-27(10-14-29)39-23-35(33-21-31(46)17-19-37(33)50-39)41(52)48-25-45(7,8)26-49-42(53)36-24-40(51-38-20-18-32(47)22-34(36)38)28-11-15-30(16-12-28)44(4,5)6/h9-24H,25-26H2,1-8H3,(H,48,52)(H,49,53).

What are the key properties of 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide?

6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide has a molecular weight of 834.70 g/mol, XLogP of 11.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[3-[[6-bromo-2-(4-tert-butylphenyl)quinoline-4-carbonyl]amino]-2,2-dimethylpropyl]-2-(4-tert-butylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3607005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).