Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate

C₄₀H₅₀N₆O₇ — CID 157021967

About Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate

Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate (PubChem CID 157021967) has the molecular formula C₄₀H₅₀N₆O₇ and a molecular weight of 726.87 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate
• PubChem CID: 157021967
• Molecular Formula: C₄₀H₅₀N₆O₇
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.37
• IUPAC Name: tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate
• SMILES: CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)n2n1
• InChI: InChI=1S/C40H50N6O7/c1-7-8-23-52-38-43-37(45(26-28-10-16-31(49-5)17-11-28)27-29-12-18-32(50-6)19-13-29)36-42-25-34(46(36)44-38)35(47)30-14-20-33(21-15-30)51-24-9-22-41-39(48)53-40(2,3)4/h10-21,25,35,47H,7-9,22-24,26-27H2,1-6H3,(H,41,48)
• InChIKey: LNQLHNMNXAIVPO-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 141.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate?

The IUPAC name of Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate (CID 157021967) is tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate.

What is the SMILES notation for Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate?

The canonical SMILES for Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate is CCCCOc1nc(N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c2ncc(C(O)c3ccc(OCCCNC(=O)OC(C)(C)C)cc3)n2n1.

What is the InChIKey of Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate?

The InChIKey is LNQLHNMNXAIVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O7/c1-7-8-23-52-38-43-37(45(26-28-10-16-31(49-5)17-11-28)27-29-12-18-32(50-6)19-13-29)36-42-25-34(46(36)44-38)35(47)30-14-20-33(21-15-30)51-24-9-22-41-39(48)53-40(2,3)4/h10-21,25,35,47H,7-9,22-24,26-27H2,1-6H3,(H,41,48).

What are the key properties of Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate?

Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate has a molecular weight of 726.87 g/mol, XLogP of 6.90, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[3-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 157021967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157021967 — identifiers, structure, computed properties (public domain)

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