(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione

C22H26N4O5 — CID 98365873

IUPAC(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
SMILESCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4CC(C)(C)C[C@](C)(C4)[C@@H]32)C1=O
InChIInChI=1S/C22H26N4O5/c1-20(2)9-14-10-21(3,11-20)16-22(17(27)23-19(29)24(4)18(22)28)8-12-7-13(26(30)31)5-6-15(12)25(14)16/h5-7,14,16H,8-11H2,1-4H3,(H,23,27,29)/t14-,16+,21-,22-/m0/s1
InChIKeyWOFRBXRXDAHTHO-LGAWVEOZSA-N
MW426.47 g/mol
LogP2.62
Rot. Bonds1

About (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione

(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione (PubChem CID 98365873) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione.

Molecular Properties

Compound Name(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
PubChem CID98365873
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
SMILESCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4CC(C)(C)C[C@](C)(C4)[C@@H]32)C1=O
InChIInChI=1S/C22H26N4O5/c1-20(2)9-14-10-21(3,11-20)16-22(17(27)23-19(29)24(4)18(22)28)8-12-7-13(26(30)31)5-6-15(12)25(14)16/h5-7,14,16H,8-11H2,1-4H3,(H,23,27,29)/t14-,16+,21-,22-/m0/s1
InChIKeyWOFRBXRXDAHTHO-LGAWVEOZSA-N
XLogP2.62
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione with MolForge

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Related Compounds

(1'S,11'R,12'R)-12',14',14'-trimethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione
CID 98693652
(1'R,11'R,12'R)-2,2,12',14',14'-pentamethyl-6'-nitrospiro[1,3-dioxane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-4,6-dione
CID 98364347
(3'aR,5R)-1-methyl-7'-nitrospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 11910972
(4aS,5S)-1'-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7305246
3'-ethyl-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870646
(4'aR,5S)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 100888543
1',3-dimethyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 4917206
(4'aR,5R)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 7305251
1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 4917570
(4'S,5R)-1,4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 70869665
(5R)-1,1'-dimethyl-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 7646973
(1S,10S,11R,12R)-12,14,14-trimethyl-6-nitro-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene-10-carboxylic acid
CID 11910623

Frequently Asked Questions

What is the IUPAC name of (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
The IUPAC name of (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione (CID 98365873) is (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione.
What is the SMILES notation for (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
The canonical SMILES for (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione is CN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4CC(C)(C)C[C@](C)(C4)[C@@H]32)C1=O.
What is the InChIKey of (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
The InChIKey is WOFRBXRXDAHTHO-LGAWVEOZSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-20(2)9-14-10-21(3,11-20)16-22(17(27)23-19(29)24(4)18(22)28)8-12-7-13(26(30)31)5-6-15(12)25(14)16/h5-7,14,16H,8-11H2,1-4H3,(H,23,27,29)/t14-,16+,21-,22-/m0/s1.
What are the key properties of (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione?
(1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione has a molecular weight of 426.47 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5S,11'R,12'R)-1,12',14',14'-tetramethyl-6'-nitrospiro[1,3-diazinane-5,10'-2-azatetracyclo[10.3.1.02,11.03,8]hexadeca-3(8),4,6-triene]-2,4,6-trione is sourced from PubChem (CID 98365873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).