tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C37H50N6O7 — CID 91221372

IUPACtert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCCc1c(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C37H50N6O7/c1-11-25-26(41-19-17-37(22-41)18-20-42(23-37)31(44)48-34(2,3)4)21-38-28(27(25)30-40-39-29(47-30)24-15-13-12-14-16-24)43(32(45)49-35(5,6)7)33(46)50-36(8,9)10/h12-16,21H,11,17-20,22-23H2,1-10H3
InChIKeyHUXFRDHXSVDNEQ-UHFFFAOYSA-N
MW690.84 g/mol
LogP7.87
Rot. Bonds5

About tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 91221372) has the molecular formula C37H50N6O7 and a molecular weight of 690.84 g/mol. Its IUPAC name is tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID91221372
Molecular FormulaC37H50N6O7
Molecular Weight690.84 g/mol
Exact Mass690.37
IUPAC Nametert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCCc1c(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C37H50N6O7/c1-11-25-26(41-19-17-37(22-41)18-20-42(23-37)31(44)48-34(2,3)4)21-38-28(27(25)30-40-39-29(47-30)24-15-13-12-14-16-24)43(32(45)49-35(5,6)7)33(46)50-36(8,9)10/h12-16,21H,11,17-20,22-23H2,1-10H3
InChIKeyHUXFRDHXSVDNEQ-UHFFFAOYSA-N
XLogP7.87
TPSA140.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 91221372) is tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CCc1c(N2CCC3(CCN(C(=O)OC(C)(C)C)C3)C2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is HUXFRDHXSVDNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O7/c1-11-25-26(41-19-17-37(22-41)18-20-42(23-37)31(44)48-34(2,3)4)21-38-28(27(25)30-40-39-29(47-30)24-15-13-12-14-16-24)43(32(45)49-35(5,6)7)33(46)50-36(8,9)10/h12-16,21H,11,17-20,22-23H2,1-10H3.
What are the key properties of tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 690.84 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-ethyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 91221372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).