3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide

C29H36N6O3 — CID 10118652

About 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide

3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide (PubChem CID 10118652) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide
• PubChem CID: 10118652
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide
• SMILES: COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(NC(=O)CC(C)(C)N)CC3)c2n1
• InChI: InChI=1S/C29H36N6O3/c1-29(2,30)18-27(36)32-21-11-13-34(14-12-21)25-6-4-5-20-7-10-26(33-28(20)25)35-19-31-23-17-22(8-9-24(23)35)38-16-15-37-3/h4-10,17,19,21H,11-16,18,30H2,1-3H3,(H,32,36)
• InChIKey: SGTDXUVUERYRGD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.81
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 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide?

The IUPAC name of 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide (CID 10118652) is 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide.

What is the SMILES notation for 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide?

The canonical SMILES for 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide is COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(NC(=O)CC(C)(C)N)CC3)c2n1.

What is the InChIKey of 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide?

The InChIKey is SGTDXUVUERYRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-29(2,30)18-27(36)32-21-11-13-34(14-12-21)25-6-4-5-20-7-10-26(33-28(20)25)35-19-31-23-17-22(8-9-24(23)35)38-16-15-37-3/h4-10,17,19,21H,11-16,18,30H2,1-3H3,(H,32,36).

What are the key properties of 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide?

3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide has a molecular weight of 516.65 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide is sourced from PubChem (CID 10118652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).