1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C22H22N4O5 — CID 4889782

IUPAC1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O
InChIInChI=1S/C22H22N4O5/c1-13(2)25-20(28)22(19(27)23-21(25)29)12-15-11-16(26(30)31)9-10-17(15)24(3)18(22)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,23,27,29)
InChIKeyMZVZMHPMTUOEQK-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.80
Rot. Bonds3

About 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 4889782) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID4889782
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O
InChIInChI=1S/C22H22N4O5/c1-13(2)25-20(28)22(19(27)23-21(25)29)12-15-11-16(26(30)31)9-10-17(15)24(3)18(22)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,23,27,29)
InChIKeyMZVZMHPMTUOEQK-UHFFFAOYSA-N
XLogP2.80
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.80
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'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 665424
1',6'-dimethyl-1-(m-tolyl)-2',4'-dihydro-1H,1'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(3H)-trione
CID 665844
1-(4-Nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea
CID 146403648
(2r,4s,4as,5r)-6'-Hydroxy-2,4-Dimethyl-8-Nitro-1,2,4,4a-Tetrahydro-2'h,6h-Spiro[1,4-Oxazino[4,3-A]quinoline-5,5'-Pyrimidine]-2',4'(3'h)-Dione
CID 7298502
IspH inhibitor, 8
CID 4900227
IspH inhibitor, 9
CID 4971547
6-hydroxy-1',6'-dimethyl-3-(propan-2-yl)-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4(3H)-dione
CID 665969
1-(2,3-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 666408
1-Butan-2-yl-4'-methylspiro[1,3-diazinane-5,2'-1,3-dihydrobenzo[f]quinoline]-2,4,6-trione
CID 666463
1-phenyl-2',3',3a',5'-tetrahydro-1H,1'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(3H)-trione
CID 666702
N-(1,3-dimethyl-2,4,6-trioxo-1,1',2',3,3',3a',4,6-octahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinolin]-7'-yl)acetamide
CID 666750
1-(2,5-Dimethylphenyl)-1',6'-dimethylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 667312

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 4889782) is 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CC(C)N1C(=O)NC(=O)C2(Cc3cc([N+](=O)[O-])ccc3N(C)C2c2ccccc2)C1=O.
What is the InChIKey of 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is MZVZMHPMTUOEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-13(2)25-20(28)22(19(27)23-21(25)29)12-15-11-16(26(30)31)9-10-17(15)24(3)18(22)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,23,27,29).
What are the key properties of 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 422.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-6'-nitro-2'-phenyl-1-propan-2-ylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 4889782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).