5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide

C42H49N7O6 — CID 118168466

About 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide

5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide (PubChem CID 118168466) has the molecular formula C42H49N7O6 and a molecular weight of 747.90 g/mol. Its IUPAC name is 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide.

Molecular Properties

• Compound Name: 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide
• PubChem CID: 118168466
• Molecular Formula: C42H49N7O6
• Molecular Weight: 747.90 g/mol
• Exact Mass: 747.37
• IUPAC Name: 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NCCN5CCNCC5)c4OC)c4ccccc34)ccn2)cc(OC)c1
• InChI: InChI=1S/C42H49N7O6/c1-42(2,3)27-21-34(40(50)45-17-20-49-18-15-43-16-19-49)39(54-6)36(22-27)48-41(51)47-35-11-12-37(33-10-8-7-9-32(33)35)55-29-13-14-44-38(26-29)46-28-23-30(52-4)25-31(24-28)53-5/h7-14,21-26,43H,15-20H2,1-6H3,(H,44,46)(H,45,50)(H2,47,48,51)
• InChIKey: JJEPCXVAUZBMBK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 147.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.90
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide?

The IUPAC name of 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide (CID 118168466) is 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide.

What is the SMILES notation for 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide?

The canonical SMILES for 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NCCN5CCNCC5)c4OC)c4ccccc34)ccn2)cc(OC)c1.

What is the InChIKey of 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide?

The InChIKey is JJEPCXVAUZBMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O6/c1-42(2,3)27-21-34(40(50)45-17-20-49-18-15-43-16-19-49)39(54-6)36(22-27)48-41(51)47-35-11-12-37(33-10-8-7-9-32(33)35)55-29-13-14-44-38(26-29)46-28-23-30(52-4)25-31(24-28)53-5/h7-14,21-26,43H,15-20H2,1-6H3,(H,44,46)(H,45,50)(H2,47,48,51).

What are the key properties of 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide?

5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide has a molecular weight of 747.90 g/mol, XLogP of 7.37, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-[[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxy-N-(2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 118168466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).