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

C26H30N4O5 — CID 92525194

IUPAC(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-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(c3ccc(C)cc3)C2=O)[C@H]1CCC
InChIInChI=1S/C26H30N4O5/c1-4-6-14-28-21-13-12-20(30(34)35)15-18(21)16-26(22(28)7-5-2)23(31)27-25(33)29(24(26)32)19-10-8-17(3)9-11-19/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,27,31,33)/t22-,26+/m1/s1
InChIKeyNFBWHXRHXJKGAQ-GJZUVCINSA-N
MW478.55 g/mol
LogP4.50
Rot. Bonds7

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

(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 92525194) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID92525194
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-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(c3ccc(C)cc3)C2=O)[C@H]1CCC
InChIInChI=1S/C26H30N4O5/c1-4-6-14-28-21-13-12-20(30(34)35)15-18(21)16-26(22(28)7-5-2)23(31)27-25(33)29(24(26)32)19-10-8-17(3)9-11-19/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,27,31,33)/t22-,26+/m1/s1
InChIKeyNFBWHXRHXJKGAQ-GJZUVCINSA-N
XLogP4.50
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.50
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-1-(3,5-dimethylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98693435
(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
(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
1'-butyl-1-(2-chlorophenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4974219
1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4891049
1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4970600
(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
(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'R,4'R,4'aR,5R)-2',4'-dimethyl-1-(4-methylphenyl)-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 98364158
(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'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate
CID 4899567

Frequently Asked Questions

What is the IUPAC name of (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (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) is (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-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(c3ccc(C)cc3)C2=O)[C@H]1CCC.
What is the InChIKey of (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is NFBWHXRHXJKGAQ-GJZUVCINSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-6-14-28-21-13-12-20(30(34)35)15-18(21)16-26(22(28)7-5-2)23(31)27-25(33)29(24(26)32)19-10-8-17(3)9-11-19/h8-13,15,22H,4-7,14,16H2,1-3H3,(H,27,31,33)/t22-,26+/m1/s1.
What are the key properties of (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 478.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5S)-1'-butyl-1-(4-methylphenyl)-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 92525194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).