(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione

C26H20N4O6 — CID 100890281

IUPAC(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1
InChIInChI=1S/C26H20N4O6/c1-36-19-9-6-17(7-10-19)29-24(32)26(23(31)27-25(29)33)13-16-12-18(30(34)35)8-11-21(16)28-14-15-4-2-3-5-20(15)22(26)28/h2-12,22H,13-14H2,1H3,(H,27,31,33)/t22-,26-/m0/s1
InChIKeyTXPZSXRWIJIRNS-NVQXNPDNSA-N
MW484.47 g/mol
LogP3.49
Rot. Bonds3

About (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione

(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione (PubChem CID 100890281) has the molecular formula C26H20N4O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione
PubChem CID100890281
Molecular FormulaC26H20N4O6
Molecular Weight484.47 g/mol
Exact Mass484.14
IUPAC Name(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1
InChIInChI=1S/C26H20N4O6/c1-36-19-9-6-17(7-10-19)29-24(32)26(23(31)27-25(29)33)13-16-12-18(30(34)35)8-11-21(16)28-14-15-4-2-3-5-20(15)22(26)28/h2-12,22H,13-14H2,1H3,(H,27,31,33)/t22-,26-/m0/s1
InChIKeyTXPZSXRWIJIRNS-NVQXNPDNSA-N
XLogP3.49
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(3S,4aR,5R)-1'-(4-methoxyphenyl)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 98363544
3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5303376
(4'aR,5S)-3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889878
(4'aR,5S)-3'-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100890130
(4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889167
(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 27452663
ethyl (3S,4aS,5R)-1'-(4-methoxyphenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxylate
CID 40978022
(2'R,5R)-1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 26371168
1-(4-methoxyphenyl)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 5305036
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(2'S,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98364868
(2'R,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40929667

Frequently Asked Questions

What is the IUPAC name of (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione?
The IUPAC name of (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione (CID 100890281) is (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione?
The canonical SMILES for (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1.
What is the InChIKey of (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione?
The InChIKey is TXPZSXRWIJIRNS-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H20N4O6/c1-36-19-9-6-17(7-10-19)29-24(32)26(23(31)27-25(29)33)13-16-12-18(30(34)35)8-11-21(16)28-14-15-4-2-3-5-20(15)22(26)28/h2-12,22H,13-14H2,1H3,(H,27,31,33)/t22-,26-/m0/s1.
What are the key properties of (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione?
(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione has a molecular weight of 484.47 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 100890281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).