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

C26H22N4O5 — CID 98363939

IUPAC(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C26H22N4O5/c1-28-21-13-12-20(30(34)35)14-19(21)15-26(22(28)18-10-6-3-7-11-18)23(31)27-25(33)29(24(26)32)16-17-8-4-2-5-9-17/h2-14,22H,15-16H2,1H3,(H,27,31,33)/t22-,26-/m1/s1
InChIKeySUYYMIDTELSSEV-ATIYNZHBSA-N
MW470.49 g/mol
LogP3.59
Rot. Bonds4

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

(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione (PubChem CID 98363939) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
PubChem CID98363939
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
SMILESCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(Cc3ccccc3)C2=O)[C@H]1c1ccccc1
InChIInChI=1S/C26H22N4O5/c1-28-21-13-12-20(30(34)35)14-19(21)15-26(22(28)18-10-6-3-7-11-18)23(31)27-25(33)29(24(26)32)16-17-8-4-2-5-9-17/h2-14,22H,15-16H2,1H3,(H,27,31,33)/t22-,26-/m1/s1
InChIKeySUYYMIDTELSSEV-ATIYNZHBSA-N
XLogP3.59
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The IUPAC name of (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) is (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione.
What is the SMILES notation for (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The canonical SMILES for (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[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(Cc3ccccc3)C2=O)[C@H]1c1ccccc1.
What is the InChIKey of (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
The InChIKey is SUYYMIDTELSSEV-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H22N4O5/c1-28-21-13-12-20(30(34)35)14-19(21)15-26(22(28)18-10-6-3-7-11-18)23(31)27-25(33)29(24(26)32)16-17-8-4-2-5-9-17/h2-14,22H,15-16H2,1H3,(H,27,31,33)/t22-,26-/m1/s1.
What are the key properties of (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione?
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione has a molecular weight of 470.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione is sourced from PubChem (CID 98363939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).