(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

C27H32N4O5 — CID 98693435

IUPAC(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
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)[C@H]1CCC
InChIInChI=1S/C27H32N4O5/c1-5-7-11-29-22-10-9-20(31(35)36)15-19(22)16-27(23(29)8-6-2)24(32)28-26(34)30(25(27)33)21-13-17(3)12-18(4)14-21/h9-10,12-15,23H,5-8,11,16H2,1-4H3,(H,28,32,34)/t23-,27-/m1/s1
InChIKeyQFGSOVFGTYDQQW-YIXXDRMTSA-N
MW492.58 g/mol
LogP4.81
Rot. Bonds7

About (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

(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 (PubChem CID 98693435) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98693435
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name(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
SMILESCCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)[C@H]1CCC
InChIInChI=1S/C27H32N4O5/c1-5-7-11-29-22-10-9-20(31(35)36)15-19(22)16-27(23(29)8-6-2)24(32)28-26(34)30(25(27)33)21-13-17(3)12-18(4)14-21/h9-10,12-15,23H,5-8,11,16H2,1-4H3,(H,28,32,34)/t23-,27-/m1/s1
InChIKeyQFGSOVFGTYDQQW-YIXXDRMTSA-N
XLogP4.81
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.81
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 (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 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

(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,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'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 27452663
(5S,6'aS)-1-butyl-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 7655408
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)[C@H]1CCC.
What is the InChIKey of (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?
The InChIKey is QFGSOVFGTYDQQW-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-5-7-11-29-22-10-9-20(31(35)36)15-19(22)16-27(23(29)8-6-2)24(32)28-26(34)30(25(27)33)21-13-17(3)12-18(4)14-21/h9-10,12-15,23H,5-8,11,16H2,1-4H3,(H,28,32,34)/t23-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98693435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).