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

C26H30N4O5 — CID 51452623

IUPAC(2'S,5S)-1-benzyl-1'-butyl-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(Cc3ccccc3)C2=O)[C@@H]1CCC
InChIInChI=1S/C26H30N4O5/c1-3-5-14-28-21-13-12-20(30(34)35)15-19(21)16-26(22(28)9-4-2)23(31)27-25(33)29(24(26)32)17-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16-17H2,1-2H3,(H,27,31,33)/t22-,26-/m0/s1
InChIKeyFXMQFUVZDQRIIR-NVQXNPDNSA-N
MW478.55 g/mol
LogP4.19
Rot. Bonds8

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

(2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 51452623) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID51452623
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(2'S,5S)-1-benzyl-1'-butyl-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(Cc3ccccc3)C2=O)[C@@H]1CCC
InChIInChI=1S/C26H30N4O5/c1-3-5-14-28-21-13-12-20(30(34)35)15-19(21)16-26(22(28)9-4-2)23(31)27-25(33)29(24(26)32)17-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16-17H2,1-2H3,(H,27,31,33)/t22-,26-/m0/s1
InChIKeyFXMQFUVZDQRIIR-NVQXNPDNSA-N
XLogP4.19
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.19
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

1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4970600
(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,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'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939
(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'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'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
(4aR,5R)-1'-benzyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40941103

Frequently Asked Questions

What is the IUPAC name of (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (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) is (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'S,5S)-1-benzyl-1'-butyl-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(Cc3ccccc3)C2=O)[C@@H]1CCC.
What is the InChIKey of (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is FXMQFUVZDQRIIR-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-3-5-14-28-21-13-12-20(30(34)35)15-19(21)16-26(22(28)9-4-2)23(31)27-25(33)29(24(26)32)17-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16-17H2,1-2H3,(H,27,31,33)/t22-,26-/m0/s1.
What are the key properties of (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'S,5S)-1-benzyl-1'-butyl-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 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5S)-1-benzyl-1'-butyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 51452623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).