tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate

C42H54N6O7S — CID 164855950

About tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate (PubChem CID 164855950) has the molecular formula C42H54N6O7S and a molecular weight of 787.00 g/mol. Its IUPAC name is tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate
• PubChem CID: 164855950
• Molecular Formula: C42H54N6O7S
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.38
• IUPAC Name: tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate
• SMILES: CCCSc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(OC(C)C)c2n1Cc1ccc(CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C42H54N6O7S/c1-11-20-56-40-44-36-37(48(40)24-29-14-12-28(13-15-29)23-43-41(49)55-42(4,5)6)39(54-27(2)3)46-45-38(36)47(25-30-16-18-32(50-7)21-34(30)52-9)26-31-17-19-33(51-8)22-35(31)53-10/h12-19,21-22,27H,11,20,23-26H2,1-10H3,(H,43,49)
• InChIKey: PKNYSFTVFKKKKO-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 131.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.00
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate (CID 164855950) is tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate is CCCSc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(OC(C)C)c2n1Cc1ccc(CNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate?

The InChIKey is PKNYSFTVFKKKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N6O7S/c1-11-20-56-40-44-36-37(48(40)24-29-14-12-28(13-15-29)23-43-41(49)55-42(4,5)6)39(54-27(2)3)46-45-38(36)47(25-30-16-18-32(50-7)21-34(30)52-9)26-31-17-19-33(51-8)22-35(31)53-10/h12-19,21-22,27H,11,20,23-26H2,1-10H3,(H,43,49).

What are the key properties of tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 787.00 g/mol, XLogP of 8.43, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 164855950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).