8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C28H27N7O6 — CID 135651608

IUPAC8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2CN(c4ccccc4)CCN32)c(=O)[nH]c1=O
InChIInChI=1S/C28H27N7O6/c1-2-34-23(37)19(22(36)30-27(34)41)14-29-17-8-9-20-16(12-17)13-28(24(38)31-26(40)32-25(28)39)21-15-33(10-11-35(20)21)18-6-4-3-5-7-18/h3-9,12,14,21,37H,2,10-11,13,15H2,1H3,(H,30,36,41)(H2,31,32,38,39,40)/b29-14+
InChIKeyJZXKWJJJTSWAHF-IPPBACCNSA-N
MW557.57 g/mol
LogP0.62
Rot. Bonds4

About 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 135651608) has the molecular formula C28H27N7O6 and a molecular weight of 557.57 g/mol. Its IUPAC name is 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 Name8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID135651608
Molecular FormulaC28H27N7O6
Molecular Weight557.57 g/mol
Exact Mass557.20
IUPAC Name8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2CN(c4ccccc4)CCN32)c(=O)[nH]c1=O
InChIInChI=1S/C28H27N7O6/c1-2-34-23(37)19(22(36)30-27(34)41)14-29-17-8-9-20-16(12-17)13-28(24(38)31-26(40)32-25(28)39)21-15-33(10-11-35(20)21)18-6-4-3-5-7-18/h3-9,12,14,21,37H,2,10-11,13,15H2,1H3,(H,30,36,41)(H2,31,32,38,39,40)/b29-14+
InChIKeyJZXKWJJJTSWAHF-IPPBACCNSA-N
XLogP0.62
TPSA169.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 135651608) is 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCn1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)C2CN(c4ccccc4)CCN32)c(=O)[nH]c1=O.
What is the InChIKey of 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 JZXKWJJJTSWAHF-IPPBACCNSA-N. The full InChI is InChI=1S/C28H27N7O6/c1-2-34-23(37)19(22(36)30-27(34)41)14-29-17-8-9-20-16(12-17)13-28(24(38)31-26(40)32-25(28)39)21-15-33(10-11-35(20)21)18-6-4-3-5-7-18/h3-9,12,14,21,37H,2,10-11,13,15H2,1H3,(H,30,36,41)(H2,31,32,38,39,40)/b29-14+.
What are the key properties of 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 557.57 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[(1-ethyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-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 135651608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).