tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H43N7O4 — CID 175793088

IUPACtert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOc1nc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C32H43N7O4/c1-6-41-30-25(21-19-33-38(20-21)29-9-7-8-16-42-29)12-13-26(34-30)27-14-15-28(36-35-27)37(5)24-17-22-10-11-23(18-24)39(22)31(40)43-32(2,3)4/h12-15,19-20,22-24,29H,6-11,16-18H2,1-5H3/t22-,23+,24?,29?
InChIKeySYBFPZQTHAVFPR-JFTRACRPSA-N
MW589.74 g/mol
LogP5.87
Rot. Bonds7

About tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175793088) has the molecular formula C32H43N7O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175793088
Molecular FormulaC32H43N7O4
Molecular Weight589.74 g/mol
Exact Mass589.34
IUPAC Nametert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOc1nc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C32H43N7O4/c1-6-41-30-25(21-19-33-38(20-21)29-9-7-8-16-42-29)12-13-26(34-30)27-14-15-28(36-35-27)37(5)24-17-22-10-11-23(18-24)39(22)31(40)43-32(2,3)4/h12-15,19-20,22-24,29H,6-11,16-18H2,1-5H3/t22-,23+,24?,29?
InChIKeySYBFPZQTHAVFPR-JFTRACRPSA-N
XLogP5.87
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793057
tert-butyl 3-[[6-[4-fluoro-6-methoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793133
tert-butyl (1R,5S)-3-[methyl-[2-[5-[1-(oxan-2-yl)pyrazol-4-yl]pyrazin-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162492720
tert-butyl (2R,4R)-2-methyl-4-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indazol-7-yl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 165117272
tert-butyl (1R,5S)-3-[methyl-[2-[4-[1-(oxan-2-yl)pyrazol-4-yl]imidazol-1-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 162492583
(1S,5R)-3-[methyl-[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridin-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 174048215
tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 175871535
tert-butyl 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155041732
tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175900446
tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175780614
tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 162492712
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175793088) is tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOc1nc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SYBFPZQTHAVFPR-JFTRACRPSA-N. The full InChI is InChI=1S/C32H43N7O4/c1-6-41-30-25(21-19-33-38(20-21)29-9-7-8-16-42-29)12-13-26(34-30)27-14-15-28(36-35-27)37(5)24-17-22-10-11-23(18-24)39(22)31(40)43-32(2,3)4/h12-15,19-20,22-24,29H,6-11,16-18H2,1-5H3/t22-,23+,24?,29?.
What are the key properties of tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 589.74 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[[6-[6-ethoxy-5-[1-(oxan-2-yl)pyrazol-4-yl]-2-pyridinyl]pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175793088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).