tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate

C29H37N7O4 — CID 68648101

IUPACtert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cnc4ccc(N5CCCN(C(=O)OC(C)(C)C)CC5)nn34)cc12
InChIInChI=1S/C29H37N7O4/c1-19-21-17-20(9-10-22(21)36(31-19)27(38)40-29(5,6)7)23-18-30-24-11-12-25(32-35(23)24)33-13-8-14-34(16-15-33)26(37)39-28(2,3)4/h9-12,17-18H,8,13-16H2,1-7H3
InChIKeyRWXZILQCWRZGAZ-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate

tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate (PubChem CID 68648101) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
PubChem CID68648101
Molecular FormulaC29H37N7O4
Molecular Weight547.66 g/mol
Exact Mass547.29
IUPAC Nametert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cnc4ccc(N5CCCN(C(=O)OC(C)(C)C)CC5)nn34)cc12
InChIInChI=1S/C29H37N7O4/c1-19-21-17-20(9-10-22(21)36(31-19)27(38)40-29(5,6)7)23-18-30-24-11-12-25(32-35(23)24)33-13-8-14-34(16-15-33)26(37)39-28(2,3)4/h9-12,17-18H,8,13-16H2,1-7H3
InChIKeyRWXZILQCWRZGAZ-UHFFFAOYSA-N
XLogP5.28
TPSA107.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-bromoimidazo[1,2-b]pyridazin-6-yl)-1,4-diazepane-1-carboxylate
CID 68647817
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 58857766
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-[2-ethyl-3-(methylamino)imidazo[1,2-b]pyridazin-6-yl]-1,4-diazepane-1-carboxylate
CID 126689939
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
2,2-dimethyl-1-[4-(3-phenylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one
CID 86696459
propan-2-yl 4-(3-phenylimidazo[1,2-b]pyridazin-6-yl)piperazine-1-carboxylate;hydrochloride
CID 86696442
4-[6-methyl-7-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]imidazo[1,2-b]pyridazin-3-yl]quinoline-7-carboxylic acid
CID 146970637

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate (CID 68648101) is tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cnc4ccc(N5CCCN(C(=O)OC(C)(C)C)CC5)nn34)cc12.
What is the InChIKey of tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate?
The InChIKey is RWXZILQCWRZGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4/c1-19-21-17-20(9-10-22(21)36(31-19)27(38)40-29(5,6)7)23-18-30-24-11-12-25(32-35(23)24)33-13-8-14-34(16-15-33)26(37)39-28(2,3)4/h9-12,17-18H,8,13-16H2,1-7H3.
What are the key properties of tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate?
tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]imidazo[1,2-b]pyridazin-3-yl]indazole-1-carboxylate is sourced from PubChem (CID 68648101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).