tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate

C41H40N6O3 — CID 160878505

About tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 160878505) has the molecular formula C41H40N6O3 and a molecular weight of 664.81 g/mol. Its IUPAC name is tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate
• PubChem CID: 160878505
• Molecular Formula: C41H40N6O3
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.32
• IUPAC Name: tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1c(Cc2nccc3cc(C=O)cnc23)cccc1-c1cccc(Nc2nccc3cc(C4CCCN4C(=O)OC(C)(C)C)cnc23)c1C
• InChI: InChI=1S/C41H40N6O3/c1-25-28(21-35-37-29(14-16-42-35)19-27(24-48)22-44-37)9-6-10-32(25)33-11-7-12-34(26(33)2)46-39-38-30(15-17-43-39)20-31(23-45-38)36-13-8-18-47(36)40(49)50-41(3,4)5/h6-7,9-12,14-17,19-20,22-24,36H,8,13,18,21H2,1-5H3,(H,43,46)
• InChIKey: SMSGXIXCMHUMIK-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	9.08
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-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate (CID 160878505) is tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate is Cc1c(Cc2nccc3cc(C=O)cnc23)cccc1-c1cccc(Nc2nccc3cc(C4CCCN4C(=O)OC(C)(C)C)cnc23)c1C.

What is the InChIKey of tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?

The InChIKey is SMSGXIXCMHUMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O3/c1-25-28(21-35-37-29(14-16-42-35)19-27(24-48)22-44-37)9-6-10-32(25)33-11-7-12-34(26(33)2)46-39-38-30(15-17-43-39)20-31(23-45-38)36-13-8-18-47(36)40(49)50-41(3,4)5/h6-7,9-12,14-17,19-20,22-24,36H,8,13,18,21H2,1-5H3,(H,43,46).

What are the key properties of tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 664.81 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160878505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).