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

C27H35N5O7S — CID 11786468

IUPAC3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate
SMILESCOc1cc(OC)cc(-c2cc3cnc(N(CCCOS(C)(=O)=O)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H35N5O7S/c1-17(33)32(9-8-10-39-40(7,35)36)24-15-23-19(16-28-24)13-22(18-11-20(37-5)14-21(12-18)38-6)25(29-23)30-26(34)31-27(2,3)4/h11-16H,8-10H2,1-7H3,(H2,29,30,31,34)
InChIKeyBDSCEBIMPBHHHI-UHFFFAOYSA-N
MW573.67 g/mol
LogP3.95
Rot. Bonds10

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

3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate (PubChem CID 11786468) has the molecular formula C27H35N5O7S and a molecular weight of 573.67 g/mol. Its IUPAC name is 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate
PubChem CID11786468
Molecular FormulaC27H35N5O7S
Molecular Weight573.67 g/mol
Exact Mass573.23
IUPAC Name3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate
SMILESCOc1cc(OC)cc(-c2cc3cnc(N(CCCOS(C)(=O)=O)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H35N5O7S/c1-17(33)32(9-8-10-39-40(7,35)36)24-15-23-19(16-28-24)13-22(18-11-20(37-5)14-21(12-18)38-6)25(29-23)30-26(34)31-27(2,3)4/h11-16H,8-10H2,1-7H3,(H2,29,30,31,34)
InChIKeyBDSCEBIMPBHHHI-UHFFFAOYSA-N
XLogP3.95
TPSA149.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate?
The IUPAC name of 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate (CID 11786468) is 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate is COc1cc(OC)cc(-c2cc3cnc(N(CCCOS(C)(=O)=O)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate?
The InChIKey is BDSCEBIMPBHHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O7S/c1-17(33)32(9-8-10-39-40(7,35)36)24-15-23-19(16-28-24)13-22(18-11-20(37-5)14-21(12-18)38-6)25(29-23)30-26(34)31-27(2,3)4/h11-16H,8-10H2,1-7H3,(H2,29,30,31,34).
What are the key properties of 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate?
3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate has a molecular weight of 573.67 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(tert-butylcarbamoylamino)-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-7-yl]amino]propyl methanesulfonate is sourced from PubChem (CID 11786468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).