4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

C30H37N5O3 — CID 139801498

About 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide

4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (PubChem CID 139801498) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
• PubChem CID: 139801498
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide
• SMILES: COc1ccc(C(=O)C2CCN(CCN(C(=O)c3ccc(N)cc3)c3c4c(nn3C)CCCC4)CC2)cc1
• InChI: InChI=1S/C30H37N5O3/c1-33-29(26-5-3-4-6-27(26)32-33)35(30(37)23-7-11-24(31)12-8-23)20-19-34-17-15-22(16-18-34)28(36)21-9-13-25(38-2)14-10-21/h7-14,22H,3-6,15-20,31H2,1-2H3
• InChIKey: YYXLNIBAOQQVAM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 93.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

The IUPAC name of 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide (CID 139801498) is 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide.

What is the SMILES notation for 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

The canonical SMILES for 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is COc1ccc(C(=O)C2CCN(CCN(C(=O)c3ccc(N)cc3)c3c4c(nn3C)CCCC4)CC2)cc1.

What is the InChIKey of 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

The InChIKey is YYXLNIBAOQQVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-33-29(26-5-3-4-6-27(26)32-33)35(30(37)23-7-11-24(31)12-8-23)20-19-34-17-15-22(16-18-34)28(36)21-9-13-25(38-2)14-10-21/h7-14,22H,3-6,15-20,31H2,1-2H3.

What are the key properties of 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide?

4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide has a molecular weight of 515.66 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]ethyl]-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)benzamide is sourced from PubChem (CID 139801498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).