3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate

C31H35N5O5 — CID 11432915

IUPAC3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCOC(=O)c4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H35N5O5/c1-31(2,3)36-30(38)35-28-25(21-14-23(39-4)17-24(15-21)40-5)16-22-19-33-27(18-26(22)34-28)32-12-9-13-41-29(37)20-10-7-6-8-11-20/h6-8,10-11,14-19H,9,12-13H2,1-5H3,(H,32,33)(H2,34,35,36,38)
InChIKeyRTKDANASAJCERA-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.89
Rot. Bonds10

About 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate

3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate (PubChem CID 11432915) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate.

Molecular Properties

Compound Name3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate
PubChem CID11432915
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCOC(=O)c4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H35N5O5/c1-31(2,3)36-30(38)35-28-25(21-14-23(39-4)17-24(15-21)40-5)16-22-19-33-27(18-26(22)34-28)32-12-9-13-41-29(37)20-10-7-6-8-11-20/h6-8,10-11,14-19H,9,12-13H2,1-5H3,(H,32,33)(H2,34,35,36,38)
InChIKeyRTKDANASAJCERA-UHFFFAOYSA-N
XLogP5.89
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate?
The IUPAC name of 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate (CID 11432915) is 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate.
What is the SMILES notation for 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate?
The canonical SMILES for 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate is COc1cc(OC)cc(-c2cc3cnc(NCCCOC(=O)c4ccccc4)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate?
The InChIKey is RTKDANASAJCERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2,3)36-30(38)35-28-25(21-14-23(39-4)17-24(15-21)40-5)16-22-19-33-27(18-26(22)34-28)32-12-9-13-41-29(37)20-10-7-6-8-11-20/h6-8,10-11,14-19H,9,12-13H2,1-5H3,(H,32,33)(H2,34,35,36,38).
What are the key properties of 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate?
3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate has a molecular weight of 557.65 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl benzoate is sourced from PubChem (CID 11432915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).