tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate

C49H63N7O8 — CID 164855668

IUPACtert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCCCCc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(C3=CCN(C(=O)OC(C)(C)C)C3)c2n1Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C49H63N7O8/c1-12-13-14-41-51-43-44(56(41)28-33-17-15-32(16-18-33)27-50-46(57)63-48(2,3)4)42(36-23-24-54(31-36)47(58)64-49(5,6)7)52-53-45(43)55(29-34-19-21-37(59-8)25-39(34)61-10)30-35-20-22-38(60-9)26-40(35)62-11/h15-23,25-26H,12-14,24,27-31H2,1-11H3,(H,50,57)
InChIKeyOVYSMLOFZROBLP-UHFFFAOYSA-N
MW878.08 g/mol
LogP9.12
Rot. Bonds17

About tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 164855668) has the molecular formula C49H63N7O8 and a molecular weight of 878.08 g/mol. Its IUPAC name is tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID164855668
Molecular FormulaC49H63N7O8
Molecular Weight878.08 g/mol
Exact Mass877.47
IUPAC Nametert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCCCCc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(C3=CCN(C(=O)OC(C)(C)C)C3)c2n1Cc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C49H63N7O8/c1-12-13-14-41-51-43-44(56(41)28-33-17-15-32(16-18-33)27-50-46(57)63-48(2,3)4)42(36-23-24-54(31-36)47(58)64-49(5,6)7)52-53-45(43)55(29-34-19-21-37(59-8)25-39(34)61-10)30-35-20-22-38(60-9)26-40(35)62-11/h15-23,25-26H,12-14,24,27-31H2,1-11H3,(H,50,57)
InChIKeyOVYSMLOFZROBLP-UHFFFAOYSA-N
XLogP9.12
TPSA151.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.08
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Related Compounds

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
3-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-3-yl]methyl]benzaldehyde
CID 164855546
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
2-(2,2-dimethylbutanoylamino)ethyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 140918542
tert-butyl N-[[1,3-bis[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]methyl]carbamate
CID 67612074
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
CID 171621167
tert-butyl 6-[(4-methoxyphenyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397872
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate (CID 164855668) is tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate is CCCCc1nc2c(N(Cc3ccc(OC)cc3OC)Cc3ccc(OC)cc3OC)nnc(C3=CCN(C(=O)OC(C)(C)C)C3)c2n1Cc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is OVYSMLOFZROBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N7O8/c1-12-13-14-41-51-43-44(56(41)28-33-17-15-32(16-18-33)27-50-46(57)63-48(2,3)4)42(36-23-24-54(31-36)47(58)64-49(5,6)7)52-53-45(43)55(29-34-19-21-37(59-8)25-39(34)61-10)30-35-20-22-38(60-9)26-40(35)62-11/h15-23,25-26H,12-14,24,27-31H2,1-11H3,(H,50,57).
What are the key properties of tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 878.08 g/mol, XLogP of 9.12, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-butyl-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]imidazo[4,5-d]pyridazin-7-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 164855668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).