N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide

C22H27ClN6O6 — CID 143975147

IUPACN-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NC(C)(C)C)c1nc2c(c(Cl)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H27ClN6O6/c1-8-7-29-14-10(25-13(15(30)11(14)23)12(24)17(31)28-21(3,4)5)6-22(16(29)9(2)35-8)18(32)26-20(34)27-19(22)33/h8-9,16,24,30H,6-7H2,1-5H3,(H,28,31)(H2,26,27,32,33,34)/b24-12-/t8-,9+,16?/m1/s1
InChIKeyNRFXJLMEGLNFJN-WWFGXUBPSA-N
MW506.95 g/mol
LogP0.61
Rot. Bonds2

About N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide

N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide (PubChem CID 143975147) has the molecular formula C22H27ClN6O6 and a molecular weight of 506.95 g/mol. Its IUPAC name is N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide
PubChem CID143975147
Molecular FormulaC22H27ClN6O6
Molecular Weight506.95 g/mol
Exact Mass506.17
IUPAC NameN-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide
SMILES[H]/N=C(\C(=O)NC(C)(C)C)c1nc2c(c(Cl)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H27ClN6O6/c1-8-7-29-14-10(25-13(15(30)11(14)23)12(24)17(31)28-21(3,4)5)6-22(16(29)9(2)35-8)18(32)26-20(34)27-19(22)33/h8-9,16,24,30H,6-7H2,1-5H3,(H,28,31)(H2,26,27,32,33,34)/b24-12-/t8-,9+,16?/m1/s1
InChIKeyNRFXJLMEGLNFJN-WWFGXUBPSA-N
XLogP0.61
TPSA173.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide?
The IUPAC name of N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide (CID 143975147) is N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide.
What is the SMILES notation for N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide?
The canonical SMILES for N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide is [H]/N=C(\C(=O)NC(C)(C)C)c1nc2c(c(Cl)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide?
The InChIKey is NRFXJLMEGLNFJN-WWFGXUBPSA-N. The full InChI is InChI=1S/C22H27ClN6O6/c1-8-7-29-14-10(25-13(15(30)11(14)23)12(24)17(31)28-21(3,4)5)6-22(16(29)9(2)35-8)18(32)26-20(34)27-19(22)33/h8-9,16,24,30H,6-7H2,1-5H3,(H,28,31)(H2,26,27,32,33,34)/b24-12-/t8-,9+,16?/m1/s1.
What are the key properties of N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide?
N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide has a molecular weight of 506.95 g/mol, XLogP of 0.61, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2'R,4'S)-10'-chloro-9'-hydroxy-2',4'-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-8'-yl]-2-iminoacetamide is sourced from PubChem (CID 143975147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).