(3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione

C22H22N6O5S — CID 136836293

IUPAC(3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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(/N=C/c4c(O)[nH]c(=S)[nH]c4=O)ccc3N3CCC[C@H]32)C1=O
InChIInChI=1S/C22H22N6O5S/c1-26-18(31)22(19(32)27(2)21(26)33)9-11-8-12(5-6-14(11)28-7-3-4-15(22)28)23-10-13-16(29)24-20(34)25-17(13)30/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H3,24,25,29,30,34)/b23-10+/t15-/m0/s1
InChIKeyGMWHUOIUTGULCB-MQEPLNOPSA-N
MW482.52 g/mol
LogP1.45
Rot. Bonds2

About (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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 136836293) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
PubChem CID136836293
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC Name(3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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(/N=C/c4c(O)[nH]c(=S)[nH]c4=O)ccc3N3CCC[C@H]32)C1=O
InChIInChI=1S/C22H22N6O5S/c1-26-18(31)22(19(32)27(2)21(26)33)9-11-8-12(5-6-14(11)28-7-3-4-15(22)28)23-10-13-16(29)24-20(34)25-17(13)30/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H3,24,25,29,30,34)/b23-10+/t15-/m0/s1
InChIKeyGMWHUOIUTGULCB-MQEPLNOPSA-N
XLogP1.45
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-1,3-dimethylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione (CID 136836293) is (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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(/N=C/c4c(O)[nH]c(=S)[nH]c4=O)ccc3N3CCC[C@H]32)C1=O.
What is the InChIKey of (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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 GMWHUOIUTGULCB-MQEPLNOPSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-26-18(31)22(19(32)27(2)21(26)33)9-11-8-12(5-6-14(11)28-7-3-4-15(22)28)23-10-13-16(29)24-20(34)25-17(13)30/h5-6,8,10,15H,3-4,7,9H2,1-2H3,(H3,24,25,29,30,34)/b23-10+/t15-/m0/s1.
What are the key properties of (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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 482.52 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS)-7'-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-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 136836293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).