tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C21H24ClN5O3 — CID 177116125

IUPACtert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2COC[C@@H]1C=C(c1ccnc(-c3cc(Cl)nnc3N)c1)C2
InChIInChI=1S/C21H24ClN5O3/c1-21(2,3)30-20(28)27-14-6-13(7-15(27)11-29-10-14)12-4-5-24-17(8-12)16-9-18(22)25-26-19(16)23/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H2,23,26)/t14-,15+/m0/s1
InChIKeyDVLVGXKIJWROCI-LSDHHAIUSA-N
MW429.91 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 177116125) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID177116125
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Nametert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2COC[C@@H]1C=C(c1ccnc(-c3cc(Cl)nnc3N)c1)C2
InChIInChI=1S/C21H24ClN5O3/c1-21(2,3)30-20(28)27-14-6-13(7-15(27)11-29-10-14)12-4-5-24-17(8-12)16-9-18(22)25-26-19(16)23/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H2,23,26)/t14-,15+/m0/s1
InChIKeyDVLVGXKIJWROCI-LSDHHAIUSA-N
XLogP3.57
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971906
tert-butyl 7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972231
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
tert-butyl 7-(2-tributylstannyl-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 170625903
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
tert-butyl 7-(2-chloro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971948
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 177116125) is tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1[C@H]2COC[C@@H]1C=C(c1ccnc(-c3cc(Cl)nnc3N)c1)C2.
What is the InChIKey of tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is DVLVGXKIJWROCI-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-21(2,3)30-20(28)27-14-6-13(7-15(27)11-29-10-14)12-4-5-24-17(8-12)16-9-18(22)25-26-19(16)23/h4-6,8-9,14-15H,7,10-11H2,1-3H3,(H2,23,26)/t14-,15+/m0/s1.
What are the key properties of tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 429.91 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-7-[2-(3-amino-6-chloropyridazin-4-yl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 177116125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).