(2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C25H28N4O5 — CID 40991000

IUPAC(2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@@H]1CCC
InChIInChI=1S/C25H28N4O5/c1-3-5-14-27-20-13-12-19(29(33)34)15-17(20)16-25(21(27)9-4-2)22(30)26-24(32)28(23(25)31)18-10-7-6-8-11-18/h6-8,10-13,15,21H,3-5,9,14,16H2,1-2H3,(H,26,30,32)/t21-,25-/m0/s1
InChIKeyGTBMSCKDIOWVRK-OFVILXPXSA-N
MW464.52 g/mol
LogP4.20
Rot. Bonds7

About (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

(2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 40991000) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID40991000
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name(2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@@H]1CCC
InChIInChI=1S/C25H28N4O5/c1-3-5-14-27-20-13-12-19(29(33)34)15-17(20)16-25(21(27)9-4-2)22(30)26-24(32)28(23(25)31)18-10-7-6-8-11-18/h6-8,10-13,15,21H,3-5,9,14,16H2,1-2H3,(H,26,30,32)/t21-,25-/m0/s1
InChIKeyGTBMSCKDIOWVRK-OFVILXPXSA-N
XLogP4.20
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.20
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'}

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Related Compounds

(2'R,5R)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774530
(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 92525194
(2'R,5R)-1'-butyl-1-(3,5-dimethylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98693435
1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4974219
(2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 51452623
1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4970600
1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4891049
(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 27452663
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40945007
(2'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
(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

Frequently Asked Questions

What is the IUPAC name of (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 40991000) is (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@@H]1CCC.
What is the InChIKey of (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is GTBMSCKDIOWVRK-OFVILXPXSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-3-5-14-27-20-13-12-19(29(33)34)15-17(20)16-25(21(27)9-4-2)22(30)26-24(32)28(23(25)31)18-10-7-6-8-11-18/h6-8,10-13,15,21H,3-5,9,14,16H2,1-2H3,(H,26,30,32)/t21-,25-/m0/s1.
What are the key properties of (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 464.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S)-1'-butyl-6'-nitro-1-phenyl-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 40991000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).