tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate

C33H31N5O3S — CID 135145722

About tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate

tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate (PubChem CID 135145722) has the molecular formula C33H31N5O3S and a molecular weight of 577.71 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
• PubChem CID: 135145722
• Molecular Formula: C33H31N5O3S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
• SMILES: Cc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)OC(C)(C)C)C3)c1C
• InChI: InChI=1S/C33H31N5O3S/c1-19-23(8-6-10-25(19)31-37-27-16-38(17-28(27)42-31)32(40)41-33(3,4)5)24-9-7-11-26(20(24)2)36-30-29-22(12-13-34-30)14-21(18-39)15-35-29/h6-15,18H,16-17H2,1-5H3,(H,34,36)
• InChIKey: OSJQVGYDDWLSRW-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

The IUPAC name of tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate (CID 135145722) is tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate is Cc1c(Nc2nccc3cc(C=O)cnc23)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)OC(C)(C)C)C3)c1C.

What is the InChIKey of tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

The InChIKey is OSJQVGYDDWLSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3S/c1-19-23(8-6-10-25(19)31-37-27-16-38(17-28(27)42-31)32(40)41-33(3,4)5)24-9-7-11-26(20(24)2)36-30-29-22(12-13-34-30)14-21(18-39)15-35-29/h6-15,18H,16-17H2,1-5H3,(H,34,36).

What are the key properties of tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate?

tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 135145722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).