(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione

C25H20N4O5 — CID 27452663

IUPAC(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C25H20N4O5/c1-27-20-13-12-19(29(33)34)14-17(20)15-25(21(27)16-8-4-2-5-9-16)22(30)26-24(32)28(23(25)31)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3,(H,26,30,32)/t21-,25+/m1/s1
InChIKeyDQTVRLLVHDPTFZ-BWKNWUBXSA-N
MW456.46 g/mol
LogP3.60
Rot. Bonds3

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

(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 27452663) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID27452663
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C25H20N4O5/c1-27-20-13-12-19(29(33)34)14-17(20)15-25(21(27)16-8-4-2-5-9-16)22(30)26-24(32)28(23(25)31)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3,(H,26,30,32)/t21-,25+/m1/s1
InChIKeyDQTVRLLVHDPTFZ-BWKNWUBXSA-N
XLogP3.60
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.60
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'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
(2'R,5R)-1'-methyl-1-(2-methylphenyl)-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40929667
(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
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(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
1,1',3-trimethyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4892595
(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
(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
(5S,6'aS)-1-(4-methoxyphenyl)-3'-nitrospiro[1,3-diazinane-5,6'-6a,11-dihydro-5H-isoindolo[2,1-a]quinoline]-2,4,6-trione
CID 100890281
(4'aR,5S)-3'-(4-methylphenyl)sulfonyl-8'-nitro-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98401582
(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

Frequently Asked Questions

What is the IUPAC name of (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (CID 27452663) is (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is CN1c2ccc([N+](=O)[O-])cc2C[C@@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@H]1c1ccccc1.
What is the InChIKey of (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is DQTVRLLVHDPTFZ-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-27-20-13-12-19(29(33)34)14-17(20)15-25(21(27)16-8-4-2-5-9-16)22(30)26-24(32)28(23(25)31)18-10-6-3-7-11-18/h2-14,21H,15H2,1H3,(H,26,30,32)/t21-,25+/m1/s1.
What are the key properties of (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 456.46 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5S)-1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 27452663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).