(3'aR)-7'-[[6-hydroxy-1-(2-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 136695993

IUPAC(3'aR)-7'-[[6-hydroxy-1-(2-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
SMILESCc1ccccc1-n1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)c(=O)[nH]c1=O
InChIInChI=1S/C29H28N6O6/c1-16-7-4-5-8-20(16)35-24(37)19(23(36)31-27(35)40)15-30-18-10-11-21-17(13-18)14-29(22-9-6-12-34(21)22)25(38)32(2)28(41)33(3)26(29)39/h4-5,7-8,10-11,13,15,22,37H,6,9,12,14H2,1-3H3,(H,31,36,40)/b30-15+/t22-/m1/s1
InChIKeySOZIOOVDSLWDSY-FEYQCKCBSA-N
MW556.58 g/mol
LogP1.85
Rot. Bonds3

About (3'aR)-7'-[[6-hydroxy-1-(2-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

(3'aR)-7'-[[6-hydroxy-1-(2-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 136695993) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3'aR)-7'-[[6-hydroxy-1-(2-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 Name(3'aR)-7'-[[6-hydroxy-1-(2-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 CID136695993
Molecular FormulaC29H28N6O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Name(3'aR)-7'-[[6-hydroxy-1-(2-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
SMILESCc1ccccc1-n1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)c(=O)[nH]c1=O
InChIInChI=1S/C29H28N6O6/c1-16-7-4-5-8-20(16)35-24(37)19(23(36)31-27(35)40)15-30-18-10-11-21-17(13-18)14-29(22-9-6-12-34(21)22)25(38)32(2)28(41)33(3)26(29)39/h4-5,7-8,10-11,13,15,22,37H,6,9,12,14H2,1-3H3,(H,31,36,40)/b30-15+/t22-/m1/s1
InChIKeySOZIOOVDSLWDSY-FEYQCKCBSA-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 (3'aR)-7'-[[6-hydroxy-1-(2-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 (3'aR)-7'-[[6-hydroxy-1-(2-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 (3'aR)-7'-[[6-hydroxy-1-(2-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 136695993) is (3'aR)-7'-[[6-hydroxy-1-(2-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 (3'aR)-7'-[[6-hydroxy-1-(2-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 (3'aR)-7'-[[6-hydroxy-1-(2-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 Cc1ccccc1-n1c(O)c(/C=N/c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)c(=O)[nH]c1=O.
What is the InChIKey of (3'aR)-7'-[[6-hydroxy-1-(2-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 SOZIOOVDSLWDSY-FEYQCKCBSA-N. The full InChI is InChI=1S/C29H28N6O6/c1-16-7-4-5-8-20(16)35-24(37)19(23(36)31-27(35)40)15-30-18-10-11-21-17(13-18)14-29(22-9-6-12-34(21)22)25(38)32(2)28(41)33(3)26(29)39/h4-5,7-8,10-11,13,15,22,37H,6,9,12,14H2,1-3H3,(H,31,36,40)/b30-15+/t22-/m1/s1.
What are the key properties of (3'aR)-7'-[[6-hydroxy-1-(2-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?
(3'aR)-7'-[[6-hydroxy-1-(2-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 (3'aR)-7'-[[6-hydroxy-1-(2-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 136695993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).