(6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

C25H23N5O4 — CID 67317972

IUPAC(6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESC[C@@H]1CN2c3ncc(-c4ccc5ccccc5n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C25H23N5O4/c1-13-12-30-20(14(2)34-13)25(22(31)28-24(33)29-23(25)32)10-16-9-17(11-26-21(16)30)19-8-7-15-5-3-4-6-18(15)27-19/h3-9,11,13-14,20H,10,12H2,1-2H3,(H2,28,29,31,32,33)/t13-,14+,20-/m1/s1
InChIKeyAPWLOALQVYMGNY-LAPQFRIASA-N
MW457.49 g/mol
LogP2.19
Rot. Bonds1

About (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

(6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (PubChem CID 67317972) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
PubChem CID67317972
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name(6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESC[C@@H]1CN2c3ncc(-c4ccc5ccccc5n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C25H23N5O4/c1-13-12-30-20(14(2)34-13)25(22(31)28-24(33)29-23(25)32)10-16-9-17(11-26-21(16)30)19-8-7-15-5-3-4-6-18(15)27-19/h3-9,11,13-14,20H,10,12H2,1-2H3,(H2,28,29,31,32,33)/t13-,14+,20-/m1/s1
InChIKeyAPWLOALQVYMGNY-LAPQFRIASA-N
XLogP2.19
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The IUPAC name of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (CID 67317972) is (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The canonical SMILES for (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is C[C@@H]1CN2c3ncc(-c4ccc5ccccc5n4)cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The InChIKey is APWLOALQVYMGNY-LAPQFRIASA-N. The full InChI is InChI=1S/C25H23N5O4/c1-13-12-30-20(14(2)34-13)25(22(31)28-24(33)29-23(25)32)10-16-9-17(11-26-21(16)30)19-8-7-15-5-3-4-6-18(15)27-19/h3-9,11,13-14,20H,10,12H2,1-2H3,(H2,28,29,31,32,33)/t13-,14+,20-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
(6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione has a molecular weight of 457.49 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,9'R)-7',9'-dimethyl-3'-quinolin-2-ylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 67317972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).