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

C34H42N6O3S — CID 135372506

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

tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 135372506) has the molecular formula C34H42N6O3S and a molecular weight of 614.82 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 135372506
• Molecular Formula: C34H42N6O3S
• Molecular Weight: 614.82 g/mol
• Exact Mass: 614.30
• IUPAC Name: tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3ccc(-c4cc(NCCCN5CCCCC5)c5cnccc5n4)cc3s2)CC1
• InChI: InChI=1S/C34H42N6O3S/c1-34(2,3)43-33(42)40-18-16-39(17-19-40)32(41)31-21-25-9-8-24(20-30(25)44-31)28-22-29(26-23-35-12-10-27(26)37-28)36-11-7-15-38-13-5-4-6-14-38/h8-10,12,20-23H,4-7,11,13-19H2,1-3H3,(H,36,37)
• InChIKey: YUQISWIZAUNYFS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.82
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
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]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate (CID 135372506) is tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-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]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=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]piperazine-1-carboxylate?

The InChIKey is YUQISWIZAUNYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3S/c1-34(2,3)43-33(42)40-18-16-39(17-19-40)32(41)31-21-25-9-8-24(20-30(25)44-31)28-22-29(26-23-35-12-10-27(26)37-28)36-11-7-15-38-13-5-4-6-14-38/h8-10,12,20-23H,4-7,11,13-19H2,1-3H3,(H,36,37).

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

tert-butyl 4-[6-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-1-benzothiophene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 614.82 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 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]piperazine-1-carboxylate is sourced from PubChem (CID 135372506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).