1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine

C36H38Cl2N10O4 — CID 135361625

About 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine

1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine (PubChem CID 135361625) has the molecular formula C36H38Cl2N10O4 and a molecular weight of 745.67 g/mol. Its IUPAC name is 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine
• PubChem CID: 135361625
• Molecular Formula: C36H38Cl2N10O4
• Molecular Weight: 745.67 g/mol
• Exact Mass: 744.25
• IUPAC Name: 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCc5cn[nH]n5)cc4Cl)c3C)c2C)c(Cl)cc1CNCc1cn[nH]n1
• InChI: InChI=1S/C36H38Cl2N10O4/c1-21-23(19-51-35-31(37)11-25(33(43-35)49-3)13-39-15-27-17-41-47-45-27)7-5-9-29(21)30-10-6-8-24(22(30)2)20-52-36-32(38)12-26(34(44-36)50-4)14-40-16-28-18-42-48-46-28/h5-12,17-18,39-40H,13-16,19-20H2,1-4H3,(H,41,45,47)(H,42,46,48)
• InChIKey: CJHMLKCFSZUXNW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 169.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine?

The IUPAC name of 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine (CID 135361625) is 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine.

What is the SMILES notation for 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine?

The canonical SMILES for 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCc5cn[nH]n5)cc4Cl)c3C)c2C)c(Cl)cc1CNCc1cn[nH]n1.

What is the InChIKey of 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine?

The InChIKey is CJHMLKCFSZUXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl2N10O4/c1-21-23(19-51-35-31(37)11-25(33(43-35)49-3)13-39-15-27-17-41-47-45-27)7-5-9-29(21)30-10-6-8-24(22(30)2)20-52-36-32(38)12-26(34(44-36)50-4)14-40-16-28-18-42-48-46-28/h5-12,17-18,39-40H,13-16,19-20H2,1-4H3,(H,41,45,47)(H,42,46,48).

What are the key properties of 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine?

1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine has a molecular weight of 745.67 g/mol, XLogP of 6.06, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-[[3-[3-[[3-chloro-6-methoxy-5-[(2H-triazol-4-ylmethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]-N-(2H-triazol-4-ylmethyl)methanamine is sourced from PubChem (CID 135361625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).