N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide

C38H46N8O6 — CID 170051219

About N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide

N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide (PubChem CID 170051219) has the molecular formula C38H46N8O6 and a molecular weight of 710.84 g/mol. Its IUPAC name is N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 170051219
• Molecular Formula: C38H46N8O6
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.35
• IUPAC Name: N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide
• SMILES: COc1cc2nn(C3CCCN(CCCCCNC(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)cc2cc1NC(=O)c1cccc(C)n1
• InChI: InChI=1S/C38H46N8O6/c1-25-9-7-11-29(40-25)37(49)41-31-21-27-24-46(43-30(27)23-34(31)52-3)28-10-8-18-44(19-14-28)17-6-4-5-16-39-36(48)26-12-13-33(51-2)32(22-26)45-20-15-35(47)42-38(45)50/h7,9,11-13,21-24,28H,4-6,8,10,14-20H2,1-3H3,(H,39,48)(H,41,49)(H,42,47,50)
• InChIKey: SWMDLWKXSDJWQK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 160.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide (CID 170051219) is N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide is COc1cc2nn(C3CCCN(CCCCCNC(=O)c4ccc(OC)c(N5CCC(=O)NC5=O)c4)CC3)cc2cc1NC(=O)c1cccc(C)n1.

What is the InChIKey of N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is SWMDLWKXSDJWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N8O6/c1-25-9-7-11-29(40-25)37(49)41-31-21-27-24-46(43-30(27)23-34(31)52-3)28-10-8-18-44(19-14-28)17-6-4-5-16-39-36(48)26-12-13-33(51-2)32(22-26)45-20-15-35(47)42-38(45)50/h7,9,11-13,21-24,28H,4-6,8,10,14-20H2,1-3H3,(H,39,48)(H,41,49)(H,42,47,50).

What are the key properties of N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide?

N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 710.84 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[5-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]pentyl]azepan-4-yl]-6-methoxyindazol-5-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 170051219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).