(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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

C24H25N3O7 — CID 40986152

IUPAC(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)OC(C)(C)OC4=O)ccc3N3CCC[C@H]32)C1=O
InChIInChI=1S/C24H25N3O7/c1-23(2)33-18(28)15(19(29)34-23)11-13-7-8-16-14(10-13)12-24(17-6-5-9-27(16)17)20(30)25(3)22(32)26(4)21(24)31/h7-8,10-11,17H,5-6,9,12H2,1-4H3/t17-/m0/s1
InChIKeyRSQONKGSIAORBS-KRWDZBQOSA-N
MW467.48 g/mol
LogP1.47
Rot. Bonds1

About (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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

(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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 (PubChem CID 40986152) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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.

Molecular Properties

Compound Name(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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
PubChem CID40986152
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)OC(C)(C)OC4=O)ccc3N3CCC[C@H]32)C1=O
InChIInChI=1S/C24H25N3O7/c1-23(2)33-18(28)15(19(29)34-23)11-13-7-8-16-14(10-13)12-24(17-6-5-9-27(16)17)20(30)25(3)22(32)26(4)21(24)31/h7-8,10-11,17H,5-6,9,12H2,1-4H3/t17-/m0/s1
InChIKeyRSQONKGSIAORBS-KRWDZBQOSA-N
XLogP1.47
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-carbaldehyde
CID 41025454
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
(3'aR)-1,3-dimethyl-7'-[(Z)-(1-methyl-4,6-dioxo-2-sulfanylidene-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 41029547
7'-[(E)-(1-cyclohexyl-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
CID 6236501
7'-[(1-ethyl-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
CID 4895336
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
(3'aR)-7'-[(Z)-(4,6-dioxo-1-propan-2-yl-2-sulfanylidene-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
CID 41067672
(3'aS)-7'-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-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
CID 41029399
(4aS)-8-amino-1',3'-dimethylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7556321
N-[(4aR)-1',3'-dimethyl-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-8-yl]acetamide
CID 7692573
N-[(3'aS)-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]propanamide
CID 7643385
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

Frequently Asked Questions

What is the IUPAC name of (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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?
The IUPAC name of (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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 (CID 40986152) is (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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.
What is the SMILES notation for (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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?
The canonical SMILES for (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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 is CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)OC(C)(C)OC4=O)ccc3N3CCC[C@H]32)C1=O.
What is the InChIKey of (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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?
The InChIKey is RSQONKGSIAORBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-23(2)33-18(28)15(19(29)34-23)11-13-7-8-16-14(10-13)12-24(17-6-5-9-27(16)17)20(30)25(3)22(32)26(4)21(24)31/h7-8,10-11,17H,5-6,9,12H2,1-4H3/t17-/m0/s1.
What are the key properties of (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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?
(3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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 has a molecular weight of 467.48 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS)-7'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-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 is sourced from PubChem (CID 40986152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).