7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C29H28N6O6 — CID 135651401

IUPAC7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCc1cccc(-n2c(O)c(/C=N/c3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)C3CCCN43)c(=O)[nH]c2=O)c1
InChIInChI=1S/C29H28N6O6/c1-16-6-4-7-19(12-16)35-24(37)20(23(36)31-27(35)40)15-30-18-9-10-21-17(13-18)14-29(22-8-5-11-34(21)22)25(38)32(2)28(41)33(3)26(29)39/h4,6-7,9-10,12-13,15,22,37H,5,8,11,14H2,1-3H3,(H,31,36,40)/b30-15+
InChIKeyLPVWVDUNBBLBCJ-FJEPWZHXSA-N
MW556.58 g/mol
LogP1.85
Rot. Bonds3

About 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 135651401) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID135651401
Molecular FormulaC29H28N6O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Name7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESCc1cccc(-n2c(O)c(/C=N/c3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)C3CCCN43)c(=O)[nH]c2=O)c1
InChIInChI=1S/C29H28N6O6/c1-16-6-4-7-19(12-16)35-24(37)20(23(36)31-27(35)40)15-30-18-9-10-21-17(13-18)14-29(22-8-5-11-34(21)22)25(38)32(2)28(41)33(3)26(29)39/h4,6-7,9-10,12-13,15,22,37H,5,8,11,14H2,1-3H3,(H,31,36,40)/b30-15+
InChIKeyLPVWVDUNBBLBCJ-FJEPWZHXSA-N
XLogP1.85
TPSA148.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 135651401) is 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is Cc1cccc(-n2c(O)c(/C=N/c3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)C3CCCN43)c(=O)[nH]c2=O)c1.
What is the InChIKey of 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is LPVWVDUNBBLBCJ-FJEPWZHXSA-N. The full InChI is InChI=1S/C29H28N6O6/c1-16-6-4-7-19(12-16)35-24(37)20(23(36)31-27(35)40)15-30-18-9-10-21-17(13-18)14-29(22-8-5-11-34(21)22)25(38)32(2)28(41)33(3)26(29)39/h4,6-7,9-10,12-13,15,22,37H,5,8,11,14H2,1-3H3,(H,31,36,40)/b30-15+.
What are the key properties of 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 556.58 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 135651401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).