(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

C23H23N5O5S — CID 41029547

IUPAC(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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O
InChIInChI=1S/C23H23N5O5S/c1-25-18(30)14(17(29)24-21(25)34)10-12-6-7-15-13(9-12)11-23(16-5-4-8-28(15)16)19(31)26(2)22(33)27(3)20(23)32/h6-7,9-10,16H,4-5,8,11H2,1-3H3,(H,24,29,34)/b14-10-/t16-/m1/s1
InChIKeyFYEIXADCHWCRDC-SCOADAFUSA-N
MW481.53 g/mol
LogP0.50
Rot. Bonds1

About (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

(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 (PubChem CID 41029547) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41029547
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC Name(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
SMILESCN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O
InChIInChI=1S/C23H23N5O5S/c1-25-18(30)14(17(29)24-21(25)34)10-12-6-7-15-13(9-12)11-23(16-5-4-8-28(15)16)19(31)26(2)22(33)27(3)20(23)32/h6-7,9-10,16H,4-5,8,11H2,1-3H3,(H,24,29,34)/b14-10-/t16-/m1/s1
InChIKeyFYEIXADCHWCRDC-SCOADAFUSA-N
XLogP0.50
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 50.50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
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'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
(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
1,3,3'-trimethyl-8'-[(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4975467
1,3,3'-trimethyl-8'-[(E)-(2,4,6-trioxo-1-propyl-1,3-diazinan-5-ylidene)methyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione;hydrochloride
CID 44666223
6'-chloro-7'-[(1,3-dimethyl-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 4909642
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4/C(=O)NC(=S)N(C)C4=O)ccc3N3CCC[C@@H]32)C1=O.
What is the InChIKey of (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?
The InChIKey is FYEIXADCHWCRDC-SCOADAFUSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-25-18(30)14(17(29)24-21(25)34)10-12-6-7-15-13(9-12)11-23(16-5-4-8-28(15)16)19(31)26(2)22(33)27(3)20(23)32/h6-7,9-10,16H,4-5,8,11H2,1-3H3,(H,24,29,34)/b14-10-/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.53 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41029547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).