[3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C43H57N5O6 — CID 162763641

About [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 162763641) has the molecular formula C43H57N5O6 and a molecular weight of 739.96 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 162763641
• Molecular Formula: C43H57N5O6
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.43
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCn1c(-c2cnccc2COC)c(CC(C)(C)COC(C)=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C)C(C)C)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C43H57N5O6/c1-9-47-39-13-12-31(22-35(39)36(23-43(6,7)26-54-29(5)49)40(47)37-24-44-16-14-32(37)25-53-8)33-18-30(19-34(50)21-33)20-38(46-41(51)28(4)27(2)3)42(52)48-17-11-10-15-45-48/h12-14,16,18-19,21-22,24,27-28,38,45,50H,9-11,15,17,20,23,25-26H2,1-8H3,(H,46,51)
• InChIKey: HPIOMCAYZMLKKE-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 162763641) is [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cnccc2COC)c(CC(C)(C)COC(C)=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C)C(C)C)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is HPIOMCAYZMLKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N5O6/c1-9-47-39-13-12-31(22-35(39)36(23-43(6,7)26-54-29(5)49)40(47)37-24-44-16-14-32(37)25-53-8)33-18-30(19-34(50)21-33)20-38(46-41(51)28(4)27(2)3)42(52)48-17-11-10-15-45-48/h12-14,16,18-19,21-22,24,27-28,38,45,50H,9-11,15,17,20,23,25-26H2,1-8H3,(H,46,51).

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 739.96 g/mol, XLogP of 6.82, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-(2,3-dimethylbutanoylamino)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 162763641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).