(5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C28H26N4O3 — CID 5389997

IUPAC(5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H26N4O3/c33-25-28(26(34)32(27(35)29-25)18-20-9-3-1-4-10-20)17-21-11-7-8-14-23(21)31-16-15-30(19-24(28)31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,29,33,35)/t24?,28-/m1/s1
InChIKeyBEXWSKNRHHXTRK-ITCMONMYSA-N
MW466.54 g/mol
LogP3.20
Rot. Bonds3

About (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 5389997) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID5389997
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1
InChIInChI=1S/C28H26N4O3/c33-25-28(26(34)32(27(35)29-25)18-20-9-3-1-4-10-20)17-21-11-7-8-14-23(21)31-16-15-30(19-24(28)31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,29,33,35)/t24?,28-/m1/s1
InChIKeyBEXWSKNRHHXTRK-ITCMONMYSA-N
XLogP3.20
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 5389997) is (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1Cc1ccccc1.
What is the InChIKey of (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is BEXWSKNRHHXTRK-ITCMONMYSA-N. The full InChI is InChI=1S/C28H26N4O3/c33-25-28(26(34)32(27(35)29-25)18-20-9-3-1-4-10-20)17-21-11-7-8-14-23(21)31-16-15-30(19-24(28)31)22-12-5-2-6-13-22/h1-14,24H,15-19H2,(H,29,33,35)/t24?,28-/m1/s1.
What are the key properties of (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 466.54 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-benzyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 5389997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).