3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C44H53N6O6P — CID 144866951

About 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 144866951) has the molecular formula C44H53N6O6P and a molecular weight of 792.92 g/mol. Its IUPAC name is 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 144866951
• Molecular Formula: C44H53N6O6P
• Molecular Weight: 792.92 g/mol
• Exact Mass: 792.38
• IUPAC Name: 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CP(C)C)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCOCC2)c1
• InChI: InChI=1S/C44H53N6O6P/c1-44(2,3)31-22-30(28-57(6)7)41(54-5)38(25-31)49-43(52)48-37-12-13-39(36-11-9-8-10-35(36)37)56-33-14-15-45-40(27-33)47-32-23-29(24-34(26-32)53-4)42(51)46-16-17-50-18-20-55-21-19-50/h8-15,22-27H,16-21,28H2,1-7H3,(H,45,47)(H,46,51)(H2,48,49,52)
• InChIKey: BWCNWMPVDPLFNH-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 135.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.92
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 144866951) is 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

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

The canonical SMILES for 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CP(C)C)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCOCC2)c1.

What is the InChIKey of 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is BWCNWMPVDPLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N6O6P/c1-44(2,3)31-22-30(28-57(6)7)41(54-5)38(25-31)49-43(52)48-37-12-13-39(36-11-9-8-10-35(36)37)56-33-14-15-45-40(27-33)47-32-23-29(24-34(26-32)53-4)42(51)46-16-17-50-18-20-55-21-19-50/h8-15,22-27H,16-21,28H2,1-7H3,(H,45,47)(H,46,51)(H2,48,49,52).

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

3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 792.92 g/mol, XLogP of 9.03, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[[5-tert-butyl-3-(dimethylphosphanylmethyl)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 144866951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).