tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate

C35H44N6O3S — CID 135373085

About tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 135373085) has the molecular formula C35H44N6O3S and a molecular weight of 628.84 g/mol. Its IUPAC name is tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 135373085
• Molecular Formula: C35H44N6O3S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.32
• IUPAC Name: tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1
• InChI: InChI=1S/C35H44N6O3S/c1-35(2,3)44-34(43)41-18-11-26(12-19-41)38-33(42)32-21-25-9-8-24(20-31(25)45-32)29-22-30(27-23-36-14-10-28(27)39-29)37-13-7-17-40-15-5-4-6-16-40/h8-10,14,20-23,26H,4-7,11-13,15-19H2,1-3H3,(H,37,39)(H,38,42)
• InChIKey: CYEVFOPWCSODGK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate (CID 135373085) is tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is CYEVFOPWCSODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O3S/c1-35(2,3)44-34(43)41-18-11-26(12-19-41)38-33(42)32-21-25-9-8-24(20-31(25)45-32)29-22-30(27-23-36-14-10-28(27)39-29)37-13-7-17-40-15-5-4-6-16-40/h8-10,14,20-23,26H,4-7,11-13,15-19H2,1-3H3,(H,37,39)(H,38,42).

What are the key properties of tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 628.84 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135373085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).