(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one

C22H26N6O3 — CID 135212185

IUPAC(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one
SMILESC[C@H]1CCC[C@@H](NCc2ccc3c(c2)Cn2nnnc2-3)CCC(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C22H26N6O3/c1-14-3-2-4-17(6-8-20(29)28(14)18-10-21(30)31-13-18)23-11-15-5-7-19-16(9-15)12-27-22(19)24-25-26-27/h5,7,9-10,14,17,23H,2-4,6,8,11-13H2,1H3/t14-,17+/m0/s1
InChIKeyCLHFSVQAQUFFEE-WMLDXEAASA-N
MW422.49 g/mol
LogP1.78
Rot. Bonds4

About (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one

(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one (PubChem CID 135212185) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one.

Molecular Properties

Compound Name(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one
PubChem CID135212185
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one
SMILESC[C@H]1CCC[C@@H](NCc2ccc3c(c2)Cn2nnnc2-3)CCC(=O)N1C1=CC(=O)OC1
InChIInChI=1S/C22H26N6O3/c1-14-3-2-4-17(6-8-20(29)28(14)18-10-21(30)31-13-18)23-11-15-5-7-19-16(9-15)12-27-22(19)24-25-26-27/h5,7,9-10,14,17,23H,2-4,6,8,11-13H2,1H3/t14-,17+/m0/s1
InChIKeyCLHFSVQAQUFFEE-WMLDXEAASA-N
XLogP1.78
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one?
The IUPAC name of (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one (CID 135212185) is (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one.
What is the SMILES notation for (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one?
The canonical SMILES for (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one is C[C@H]1CCC[C@@H](NCc2ccc3c(c2)Cn2nnnc2-3)CCC(=O)N1C1=CC(=O)OC1.
What is the InChIKey of (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one?
The InChIKey is CLHFSVQAQUFFEE-WMLDXEAASA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14-3-2-4-17(6-8-20(29)28(14)18-10-21(30)31-13-18)23-11-15-5-7-19-16(9-15)12-27-22(19)24-25-26-27/h5,7,9-10,14,17,23H,2-4,6,8,11-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one?
(5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one has a molecular weight of 422.49 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-methyl-1-(5-oxo-2H-furan-3-yl)-5-(5H-tetrazolo[5,1-a]isoindol-7-ylmethylamino)azonan-2-one is sourced from PubChem (CID 135212185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).