(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C19H24N4O5 — CID 7298508

IUPAC(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCC(C)CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)[C@H]1C(C)C
InChIInChI=1S/C19H24N4O5/c1-10(2)9-22-14-6-5-13(23(27)28)7-12(14)8-19(15(22)11(3)4)16(24)20-18(26)21-17(19)25/h5-7,10-11,15H,8-9H2,1-4H3,(H2,20,21,24,25,26)/t15-/m1/s1
InChIKeyZGTBPIGLLGBZPG-OAHLLOKOSA-N
MW388.42 g/mol
LogP1.99
Rot. Bonds4

About (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 7298508) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID7298508
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCC(C)CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)[C@H]1C(C)C
InChIInChI=1S/C19H24N4O5/c1-10(2)9-22-14-6-5-13(23(27)28)7-12(14)8-19(15(22)11(3)4)16(24)20-18(26)21-17(19)25/h5-7,10-11,15H,8-9H2,1-4H3,(H2,20,21,24,25,26)/t15-/m1/s1
InChIKeyZGTBPIGLLGBZPG-OAHLLOKOSA-N
XLogP1.99
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
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'}

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Related Compounds

1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 5295338
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
(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'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4891049
(3R,4aR)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7639764
(3S,4aS)-3-methyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11909895
8-nitrospiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinoline-5,5'-1,3-diazinane]-2',4',6'-trione
CID 10407501
(2'R,4'S,4'aS)-4'-methyl-8'-nitro-2'-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione;methane
CID 160914982
(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'-(2,2-dimethoxyethyl)-6'-nitrospiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4912075
3'-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4896686
8'-nitro-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4971877

Frequently Asked Questions

What is the IUPAC name of (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 7298508) is (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CC(C)CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)[C@H]1C(C)C.
What is the InChIKey of (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is ZGTBPIGLLGBZPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-10(2)9-22-14-6-5-13(23(27)28)7-12(14)8-19(15(22)11(3)4)16(24)20-18(26)21-17(19)25/h5-7,10-11,15H,8-9H2,1-4H3,(H2,20,21,24,25,26)/t15-/m1/s1.
What are the key properties of (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 388.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R)-1'-(2-methylpropyl)-6'-nitro-2'-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 7298508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).