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

C30H40N8O4 — CID 175793057

IUPACtert-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
SMILESCOc1nc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)cnc1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C30H40N8O4/c1-30(2,3)42-29(39)38-20-9-10-21(38)15-22(14-20)36(4)25-12-11-23(34-35-25)24-17-31-27(28(33-24)40-5)19-16-32-37(18-19)26-8-6-7-13-41-26/h11-12,16-18,20-22,26H,6-10,13-15H2,1-5H3/t20-,21+,22?,26?
InChIKeyUFNLAFJWPLJDHP-MYWYYWIJSA-N
MW576.70 g/mol
LogP4.87
Rot. Bonds6

About 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

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 (PubChem CID 175793057) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175793057
Molecular FormulaC30H40N8O4
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Nametert-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
SMILESCOc1nc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)cnc1-c1cnn(C2CCCCO2)c1
InChIInChI=1S/C30H40N8O4/c1-30(2,3)42-29(39)38-20-9-10-21(38)15-22(14-20)36(4)25-12-11-23(34-35-25)24-17-31-27(28(33-24)40-5)19-16-32-37(18-19)26-8-6-7-13-41-26/h11-12,16-18,20-22,26H,6-10,13-15H2,1-5H3/t20-,21+,22?,26?
InChIKeyUFNLAFJWPLJDHP-MYWYYWIJSA-N
XLogP4.87
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 (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
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 (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 (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 3-[[6-(4-chloro-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155041732
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 (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175900446
3-[[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 175842115
tert-butyl (3S,4S)-3-fluoro-4-[[6-[7-methoxy-6-[1-(oxan-2-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 164537117
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2ccc(N(C)C3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)cnc1-c1cnn(C2CCCCO2)c1.
What is the InChIKey of 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?
The InChIKey is UFNLAFJWPLJDHP-MYWYYWIJSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-30(2,3)42-29(39)38-20-9-10-21(38)15-22(14-20)36(4)25-12-11-23(34-35-25)24-17-31-27(28(33-24)40-5)19-16-32-37(18-19)26-8-6-7-13-41-26/h11-12,16-18,20-22,26H,6-10,13-15H2,1-5H3/t20-,21+,22?,26?.
What are the key properties of 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?
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 has a molecular weight of 576.70 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175793057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).