methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

C36H42N6O6 — CID 20742812

About methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate

methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (PubChem CID 20742812) has the molecular formula C36H42N6O6 and a molecular weight of 654.77 g/mol. Its IUPAC name is methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• PubChem CID: 20742812
• Molecular Formula: C36H42N6O6
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.32
• IUPAC Name: methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate
• SMILES: CCC1CN(C(=O)c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)ccn2)CCN1
• InChI: InChI=1S/C36H42N6O6/c1-7-23-21-42(17-16-37-23)33(43)30-20-24(14-15-38-30)48-31-13-12-27(25-10-8-9-11-26(25)31)39-34(44)40-28-18-22(36(2,3)4)19-29(32(28)46-5)41-35(45)47-6/h8-15,18-20,23,37H,7,16-17,21H2,1-6H3,(H,41,45)(H2,39,40,44)
• InChIKey: OBRPZRDLNWQLSQ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 143.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The IUPAC name of methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate (CID 20742812) is methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate.

What is the SMILES notation for methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The canonical SMILES for methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is CCC1CN(C(=O)c2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NC(=O)OC)c4OC)c4ccccc34)ccn2)CCN1.

What is the InChIKey of methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

The InChIKey is OBRPZRDLNWQLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O6/c1-7-23-21-42(17-16-37-23)33(43)30-20-24(14-15-38-30)48-31-13-12-27(25-10-8-9-11-26(25)31)39-34(44)40-28-18-22(36(2,3)4)19-29(32(28)46-5)41-35(45)47-6/h8-15,18-20,23,37H,7,16-17,21H2,1-6H3,(H,41,45)(H2,39,40,44).

What are the key properties of methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate?

methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate has a molecular weight of 654.77 g/mol, XLogP of 6.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-tert-butyl-3-[[4-[[2-(3-ethylpiperazine-1-carbonyl)-4-pyridinyl]oxy]naphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 20742812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).