tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H32N8O3 — CID 170519243

IUPACtert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(-c2ccc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-c1cn(C)nn1
InChIInChI=1S/C25H32N8O3/c1-25(2,3)36-24(34)33-16-6-7-17(33)13-15(12-16)26-22-11-10-20(28-30-22)19-9-8-18(23(27-19)35-5)21-14-32(4)31-29-21/h8-11,14-17H,6-7,12-13H2,1-5H3,(H,26,30)/t15?,16-,17+
InChIKeyZVHTXDRCWAMECZ-ALOPSCKCSA-N
MW492.58 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170519243) has the molecular formula C25H32N8O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID170519243
Molecular FormulaC25H32N8O3
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Nametert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1nc(-c2ccc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-c1cn(C)nn1
InChIInChI=1S/C25H32N8O3/c1-25(2,3)36-24(34)33-16-6-7-17(33)13-15(12-16)26-22-11-10-20(28-30-22)19-9-8-18(23(27-19)35-5)21-14-32(4)31-29-21/h8-11,14-17H,6-7,12-13H2,1-5H3,(H,26,30)/t15?,16-,17+
InChIKeyZVHTXDRCWAMECZ-ALOPSCKCSA-N
XLogP3.69
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,5S)-3-[6-(6-methoxy-5-pyrazol-1-yl-2-pyridinyl)pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175793111
tert-butyl 4-[[6-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-6-methoxy-2-pyridinyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 163672734
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-[[6,7-dimethoxy-2-(4-methylsulfonylanilino)quinazolin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71717058
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564
tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118101778
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,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335249
tert-butyl (1R,5S)-3-[[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 135335250
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 170519243) is tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1nc(-c2ccc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nn2)ccc1-c1cn(C)nn1.
What is the InChIKey of tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZVHTXDRCWAMECZ-ALOPSCKCSA-N. The full InChI is InChI=1S/C25H32N8O3/c1-25(2,3)36-24(34)33-16-6-7-17(33)13-15(12-16)26-22-11-10-20(28-30-22)19-9-8-18(23(27-19)35-5)21-14-32(4)31-29-21/h8-11,14-17H,6-7,12-13H2,1-5H3,(H,26,30)/t15?,16-,17+.
What are the key properties of tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[[6-[6-methoxy-5-(1-methyltriazol-4-yl)-2-pyridinyl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170519243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).