(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione

C18H21N3O3S — CID 124804733

IUPAC(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
SMILESCC(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCSC[C@H]32)C1=O
InChIInChI=1S/C18H21N3O3S/c1-11(2)21-16(23)18(15(22)19-17(21)24)9-12-5-3-4-6-13(12)20-7-8-25-10-14(18)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,22,24)/t14-,18+/m0/s1
InChIKeyGIRIPXULADFCFG-KBXCAEBGSA-N
MW359.45 g/mol
LogP1.64
Rot. Bonds1

About (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione

(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 124804733) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID124804733
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
SMILESCC(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCSC[C@H]32)C1=O
InChIInChI=1S/C18H21N3O3S/c1-11(2)21-16(23)18(15(22)19-17(21)24)9-12-5-3-4-6-13(12)20-7-8-25-10-14(18)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,22,24)/t14-,18+/m0/s1
InChIKeyGIRIPXULADFCFG-KBXCAEBGSA-N
XLogP1.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4'aS,5S)-3'-benzyl-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 29055071
4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide
CID 17037304
(4'aR,5S)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 100888543
(4'aR,5S)-8'-nitro-3'-[(E)-3-phenylprop-2-enyl]-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100874930
(4'aR,5S)-1-tert-butyl-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7642755
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(3S,4aS,5R)-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124806445
(4'aS,5R)-1-(4-fluorophenyl)-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7678255
(4'aR,5R)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100866171
(4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100866169
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(4'aR,5R)-1-butyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 2041133

Frequently Asked Questions

What is the IUPAC name of (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione (CID 124804733) is (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione is CC(C)N1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCSC[C@H]32)C1=O.
What is the InChIKey of (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is GIRIPXULADFCFG-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11(2)21-16(23)18(15(22)19-17(21)24)9-12-5-3-4-6-13(12)20-7-8-25-10-14(18)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,22,24)/t14-,18+/m0/s1.
What are the key properties of (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione?
(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 359.45 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 124804733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).