7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride

C26H31Cl2N5O6 — CID 44666286

IUPAC7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride
SMILESCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)C(=O)N(CC)C1=O.Cl.Cl
InChIInChI=1S/C26H29N5O6.2ClH/c1-5-29-20(32)17(21(33)30(6-2)25(29)37)13-15-9-10-18-16(12-15)14-26(19-8-7-11-31(18)19)22(34)27(3)24(36)28(4)23(26)35;;/h9-10,12-13,19H,5-8,11,14H2,1-4H3;2*1H
InChIKeyMRGWEYQNYMEKDB-UHFFFAOYSA-N
MW580.47 g/mol
LogP2.31
Rot. Bonds3

About 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride

7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride (PubChem CID 44666286) has the molecular formula C26H31Cl2N5O6 and a molecular weight of 580.47 g/mol. Its IUPAC name is 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride.

Molecular Properties

Compound Name7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride
PubChem CID44666286
Molecular FormulaC26H31Cl2N5O6
Molecular Weight580.47 g/mol
Exact Mass579.17
IUPAC Name7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride
SMILESCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)C(=O)N(CC)C1=O.Cl.Cl
InChIInChI=1S/C26H29N5O6.2ClH/c1-5-29-20(32)17(21(33)30(6-2)25(29)37)13-15-9-10-18-16(12-15)14-26(19-8-7-11-31(18)19)22(34)27(3)24(36)28(4)23(26)35;;/h9-10,12-13,19H,5-8,11,14H2,1-4H3;2*1H
InChIKeyMRGWEYQNYMEKDB-UHFFFAOYSA-N
XLogP2.31
TPSA118.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride?
The IUPAC name of 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride (CID 44666286) is 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride.
What is the SMILES notation for 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride?
The canonical SMILES for 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride is CCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)C2CCCN32)C(=O)N(CC)C1=O.Cl.Cl.
What is the InChIKey of 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride?
The InChIKey is MRGWEYQNYMEKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6.2ClH/c1-5-29-20(32)17(21(33)30(6-2)25(29)37)13-15-9-10-18-16(12-15)14-26(19-8-7-11-31(18)19)22(34)27(3)24(36)28(4)23(26)35;;/h9-10,12-13,19H,5-8,11,14H2,1-4H3;2*1H.
What are the key properties of 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride?
7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride has a molecular weight of 580.47 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione;dihydrochloride is sourced from PubChem (CID 44666286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).