4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid

C21H22N4O6 — CID 4870085

IUPAC4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)C=CC(=O)O)ccc3N3CCCC32)C1=O
InChIInChI=1S/C21H22N4O6/c1-23-18(29)21(19(30)24(2)20(23)31)11-12-10-13(22-16(26)7-8-17(27)28)5-6-14(12)25-9-3-4-15(21)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyCIZNNSMPQWUGIF-UHFFFAOYSA-N
MW426.43 g/mol
LogP0.83
Rot. Bonds3

About 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid

4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 4870085) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
PubChem CID4870085
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)C=CC(=O)O)ccc3N3CCCC32)C1=O
InChIInChI=1S/C21H22N4O6/c1-23-18(29)21(19(30)24(2)20(23)31)11-12-10-13(22-16(26)7-8-17(27)28)5-6-14(12)25-9-3-4-15(21)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyCIZNNSMPQWUGIF-UHFFFAOYSA-N
XLogP0.83
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid (CID 4870085) is 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid is CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)C=CC(=O)O)ccc3N3CCCC32)C1=O.
What is the InChIKey of 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CIZNNSMPQWUGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-23-18(29)21(19(30)24(2)20(23)31)11-12-10-13(22-16(26)7-8-17(27)28)5-6-14(12)25-9-3-4-15(21)25/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid?
4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 426.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 4870085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).