tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene

C45H73N7O4 — CID 168903809

IUPACtert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene
SMILESC=CC.CC.CC(C)(C)OC(=O)N1CCC2(CC1)CC(N1CCOC3(CN(CC4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)C3)C1)C2.CCC
InChIInChI=1S/C37H53N7O4.C3H8.C3H6.C2H6/c1-35(2,3)48-34(46)42-12-10-36(11-13-42)17-27(18-36)43-14-15-47-37(24-43)22-41(23-37)21-29-25-8-9-26(29)20-44(19-25)31-16-30(39-40-33(31)38)28-6-4-5-7-32(28)45;2*1-3-2;1-2/h4-7,16,25-27,29,45H,8-15,17-24H2,1-3H3,(H2,38,40);3H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyCXAJRLLXVJNSCH-UHFFFAOYSA-N
MW776.12 g/mol
LogP8.09
Rot. Bonds5

About tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene

tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene (PubChem CID 168903809) has the molecular formula C45H73N7O4 and a molecular weight of 776.12 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene
PubChem CID168903809
Molecular FormulaC45H73N7O4
Molecular Weight776.12 g/mol
Exact Mass775.57
IUPAC Nametert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene
SMILESC=CC.CC.CC(C)(C)OC(=O)N1CCC2(CC1)CC(N1CCOC3(CN(CC4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)C3)C1)C2.CCC
InChIInChI=1S/C37H53N7O4.C3H8.C3H6.C2H6/c1-35(2,3)48-34(46)42-12-10-36(11-13-42)17-27(18-36)43-14-15-47-37(24-43)22-41(23-37)21-29-25-8-9-26(29)20-44(19-25)31-16-30(39-40-33(31)38)28-6-4-5-7-32(28)45;2*1-3-2;1-2/h4-7,16,25-27,29,45H,8-15,17-24H2,1-3H3,(H2,38,40);3H2,1-2H3;3H,1H2,2H3;1-2H3
InChIKeyCXAJRLLXVJNSCH-UHFFFAOYSA-N
XLogP8.09
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene?
The IUPAC name of tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene (CID 168903809) is tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene.
What is the SMILES notation for tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene?
The canonical SMILES for tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene is C=CC.CC.CC(C)(C)OC(=O)N1CCC2(CC1)CC(N1CCOC3(CN(CC4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)C3)C1)C2.CCC.
What is the InChIKey of tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene?
The InChIKey is CXAJRLLXVJNSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O4.C3H8.C3H6.C2H6/c1-35(2,3)48-34(46)42-12-10-36(11-13-42)17-27(18-36)43-14-15-47-37(24-43)22-41(23-37)21-29-25-8-9-26(29)20-44(19-25)31-16-30(39-40-33(31)38)28-6-4-5-7-32(28)45;2*1-3-2;1-2/h4-7,16,25-27,29,45H,8-15,17-24H2,1-3H3,(H2,38,40);3H2,1-2H3;3H,1H2,2H3;1-2H3.
What are the key properties of tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene?
tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene has a molecular weight of 776.12 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane;propane;prop-1-ene is sourced from PubChem (CID 168903809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).