1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C25H25N5O6 — CID 6225118

IUPAC1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)C1=O
InChIInChI=1S/C25H25N5O6/c1-4-9-30-20(32)16(19(31)26-23(30)35)12-14-7-8-17-15(11-14)13-25(18-6-5-10-29(17)18)21(33)27(2)24(36)28(3)22(25)34/h4,7-8,11-12,18H,1,5-6,9-10,13H2,2-3H3,(H,26,31,35)/b16-12+
InChIKeyQOLPBFNYCIQHLN-FOWTUZBSSA-N
MW491.50 g/mol
LogP0.90
Rot. Bonds3

About 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (PubChem CID 6225118) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID6225118
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)C1=O
InChIInChI=1S/C25H25N5O6/c1-4-9-30-20(32)16(19(31)26-23(30)35)12-14-7-8-17-15(11-14)13-25(18-6-5-10-29(17)18)21(33)27(2)24(36)28(3)22(25)34/h4,7-8,11-12,18H,1,5-6,9-10,13H2,2-3H3,(H,26,31,35)/b16-12+
InChIKeyQOLPBFNYCIQHLN-FOWTUZBSSA-N
XLogP0.90
TPSA127.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 6225118) is 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[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 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)C1=O.
What is the InChIKey of 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is QOLPBFNYCIQHLN-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-4-9-30-20(32)16(19(31)26-23(30)35)12-14-7-8-17-15(11-14)13-25(18-6-5-10-29(17)18)21(33)27(2)24(36)28(3)22(25)34/h4,7-8,11-12,18H,1,5-6,9-10,13H2,2-3H3,(H,26,31,35)/b16-12+.
What are the key properties of 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione?
1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[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 491.50 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7'-[(E)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]spiro[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 6225118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).