tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate

C41H49N7O6S — CID 177195500

About tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate

tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate (PubChem CID 177195500) has the molecular formula C41H49N7O6S and a molecular weight of 767.95 g/mol. Its IUPAC name is tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
• PubChem CID: 177195500
• Molecular Formula: C41H49N7O6S
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.35
• IUPAC Name: tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
• SMILES: COc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(N4CCC5(CC4)CCN5C(=O)OC(C)(C)C)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
• InChI: InChI=1S/C41H49N7O6S/c1-24-10-13-31(51-8)25(2)35(24)53-37-34-29(21-33(44-37)47-17-14-41(15-18-47)16-19-48(41)39(49)54-40(4,5)6)30(38-46-45-26(3)55-38)23-43-36(34)42-22-27-11-12-28(50-7)20-32(27)52-9/h10-13,20-21,23H,14-19,22H2,1-9H3,(H,42,43)
• InChIKey: BDEVACVQQPJAIR-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 133.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?

The IUPAC name of tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate (CID 177195500) is tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?

The canonical SMILES for tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate is COc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(N4CCC5(CC4)CCN5C(=O)OC(C)(C)C)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1.

What is the InChIKey of tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?

The InChIKey is BDEVACVQQPJAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N7O6S/c1-24-10-13-31(51-8)25(2)35(24)53-37-34-29(21-33(44-37)47-17-14-41(15-18-47)16-19-48(41)39(49)54-40(4,5)6)30(38-46-45-26(3)55-38)23-43-36(34)42-22-27-11-12-28(50-7)20-32(27)52-9/h10-13,20-21,23H,14-19,22H2,1-9H3,(H,42,43).

What are the key properties of tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?

tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate has a molecular weight of 767.95 g/mol, XLogP of 8.48, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-(3-methoxy-2,6-dimethylphenoxy)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-1,7-diazaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 177195500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).